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Showing structure for BMDB0063774 (Arginylhydroxyproline)
140079175 -OEChem-12272223413D 41 41 0 1 0 0 0 0 0999 V2000 -4.6194 -1.0156 1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -0.1084 -1.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 3.0200 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 2.1415 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -0.3544 -0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -2.9122 -1.6115 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 0.2633 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 1.0718 -0.8597 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 0.5025 1.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 0.7307 -0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0244 0.4804 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -0.2139 1.3197 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3862 -1.0529 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.7237 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -1.9580 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0705 2.0126 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 -1.6462 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -0.5729 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -0.2485 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 0.5839 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 0.7121 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 1.3912 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 -0.1876 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 0.5190 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -1.1226 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -2.0642 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -2.4179 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -2.5618 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -1.3109 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 -0.4299 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -0.9151 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 0.3507 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -3.1928 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -3.7618 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 0.5028 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.1559 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 3.8690 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 1.1892 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 1.3282 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 0.1634 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 0.7836 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 37 1 0 0 0 0 4 16 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 19 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 20 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 140079175 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 68 32 53 16 19 35 87 10 55 90 21 66 46 4 22 71 42 36 81 20 76 38 57 5 84 15 24 78 62 43 37 67 83 85 9 31 61 13 63 28 18 80 3 59 34 26 2 39 60 27 75 25 74 88 47 79 70 40 6 7 45 8 14 30 69 72 73 64 44 52 82 48 49 51 56 89 50 54 41 29 17 91 12 77 58 23 86 11 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 0.36 12 0.28 13 0.3 14 0.57 15 0.33 16 0.66 19 0.25 2 -0.57 20 0.55 3 -0.65 30 0.4 33 0.36 34 0.36 37 0.5 38 0.4 39 0.4 4 -0.57 40 0.4 41 0.4 5 -0.66 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 3 4 16 anion 4 7 8 9 20 cation 5 5 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 0859704700000001 > <PUBCHEM_MMFF94_ENERGY> 44.2534 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.008 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18410565206496774457 10670039 82 18261968353893597324 10803635 8 11671785953062775256 10906281 52 18336268925766417389 11578080 2 17843700867712500089 12363563 72 11963395111309094970 12596602 18 17168144568155087032 12892183 10 17968095283303195738 13083527 12 17677347124724453351 13544653 18 13767926814935315238 13994607 96 18334287691042169383 14341114 176 17894635842210001938 14341114 328 17894636945784735368 14787075 74 17750521852082070035 15880784 105 15574709201625786464 16945 1 17534928298791816191 17834072 14 10737287956947638710 17980427 23 18041000635661477157 18186145 218 17274811472430785402 19784866 170 18341058432454435929 20645477 56 18201432615011374850 21202864 24 18271529813586613359 23198884 109 15913046547358450296 23227448 37 18129091411208397776 23557571 272 18190483600891834963 23559900 14 17899431800156268495 27216 239 18335132072906511925 347723 3 10447660084242410279 81228 2 17554861623289481559 > <PUBCHEM_SHAPE_MULTIPOLES> 363.21 10.09 2.38 1.56 14.33 0.37 -0.02 3.95 3.67 -1.35 -1.02 -0.45 -0.36 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 730.589 > <PUBCHEM_SHAPE_VOLUME> 211.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063774 (Arginylhydroxyproline)
