Mrv1652303102016482D 79 82 0 0 1 0 999 V2000 20.4716 -8.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7179 -9.2461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.6317 -10.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8780 -10.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7918 -11.2226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0381 -11.5582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9519 -12.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6194 -12.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1982 -12.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1120 -13.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7795 -14.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5331 -13.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6932 -14.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5308 -12.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7771 -12.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6909 -13.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1097 -12.0800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1959 -11.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9496 -10.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1211 -10.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9416 -10.0307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2771 -10.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6640 -11.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3560 -12.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4102 -12.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2067 -11.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8195 -12.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0230 -13.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4323 -14.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6358 -14.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6382 -13.8773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0475 -14.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2533 -14.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0499 -13.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6627 -14.8056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8685 -14.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8661 -15.6052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2755 -16.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4789 -16.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4814 -15.9576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8906 -16.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 -17.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 -17.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0075 -18.6652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 -18.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4932 -18.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 -18.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2865 -17.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6003 -17.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8605 -17.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 -15.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 -14.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 -15.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2802 -14.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8709 -13.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6674 -12.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1946 -12.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7541 -11.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9545 -11.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9010 -12.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4861 -13.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -14.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 -15.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -14.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8978 -13.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4885 -12.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 -13.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -12.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -14.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -14.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 -13.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -15.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -14.9687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4347 -13.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0254 -12.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6406 -12.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4593 -11.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2129 -11.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3730 -12.5281 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 1 0 0 0 0 5 77 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 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 40 41 1 0 0 0 0 40 51 1 1 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 50 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 50 2 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 1 0 0 0 54 61 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 60 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 6 0 0 0 64 69 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 M END > BMDB0095996 > bmdb > CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O > InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1 > RWBLWXCGQLZKLK-FHOLMIEWSA-N > C50H73N17O11S > 1120.287 > 1119.539616953 > 14 > 152 > 112.79649326068994 > 0 > 15 > 0 > 0 > (2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]butanediamide > 0.17 > -5.794173791333335 > -4.78 > 1 > 4 > 2 > 11.884860108284546 > 11.500157301037667 > 7.903145094157249 > 447.24999999999983 > 287.45270000000005 > 33 > 0 > 1.86e-02 g/l > (2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]succinamide > 0 > BMDB0095996 > Neuromedin C $$$$