Untitled Document-1 Mrv0541 02231220432D 95 97 0 0 0 0 999 V2000 2.3712 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -0.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -1.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.5192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 2.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 -0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 -0.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 -0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 -0.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 -0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 -0.4309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5432 -1.6642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1142 -1.6559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4069 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 -1.6642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -1.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 0.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 3.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 2.5904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0464 2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 3.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 -0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 0.6957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2458 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 2.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -0.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 -1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -2.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -1.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9166 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2033 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 -0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 0.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5432 -1.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 -3.7718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -2.9479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7079 -2.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -2.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 -3.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -4.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -4.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -2.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -2.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 -2.4377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -2.7601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0819 -3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -4.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -4.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -5.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -5.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -2.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -2.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 -2.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7387 -3.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -3.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 -3.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 -4.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -1.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 3.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 3.0791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2424 3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 4.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 5.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 4.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 0.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 21 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 19 30 1 0 0 0 0 1 31 2 0 0 0 0 1 32 1 0 0 0 0 35 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 33 41 2 0 0 0 0 2 33 1 0 0 0 0 44 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 42 50 2 0 0 0 0 2 42 1 0 0 0 0 53 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 51 59 2 0 0 0 0 3 51 1 0 0 0 0 62 61 1 6 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 60 68 2 0 0 0 0 3 60 1 0 0 0 0 71 70 1 1 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 69 77 2 0 0 0 0 4 69 1 0 0 0 0 80 79 1 6 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 78 86 2 0 0 0 0 7 78 1 0 0 0 0 89 88 1 6 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 87 95 2 0 0 0 0 8 87 1 0 0 0 0 M END > BMDB0006559 > bmdb > N[C@@H](CCC(O)=O)C(=O)OC(=O)C(N(C(=O)[C@@H](N)CCC(O)=O)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)NC3=O)C=C1)(C(=O)[C@@H](N)CCC(O)=O)C(C(=O)[C@@H](N)CCC(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(C(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(=O)[C@@H](N)CCC(O)=O > InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1 > KNLHIYYNBQALAI-IMYKNWLQSA-N > C54H68N14O27 > 1345.1953 > 1344.43783304 > 38 > 126.3870150465216 > 0 > 18 > 0 > 0 > (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid > -2.86 > -5.856326618000004 > -3.38 > 1 > 3 > -4 > 2.6119205522201066 > 2.2444403963039035 > 751.9300000000003 > 309.7258000000003 > 44 > 0 > 5.61e-01 g/l > (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid > 0 > BMDB0006559 > Heptaglutamyl folic acid $$$$