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Showing structure for BMDB0063951 (Isoleucyl-Phenylalanine)
435728 -OEChem-09042101433D 42 42 0 1 0 0 0 0 0999 V2000 1.1928 0.5079 1.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.8576 -0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 3.7678 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 0.3937 -0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 -1.8683 1.5081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -0.3192 -0.2170 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2632 -0.9929 0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5698 -1.3528 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 0.6509 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 0.0446 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 1.3577 -0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8709 1.0581 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -2.2914 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -0.0684 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 2.7736 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -1.3696 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 0.2192 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -2.4104 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -0.8217 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -2.1365 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 0.2838 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 -1.6102 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 -1.9388 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -0.8088 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 1.1002 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 1.4760 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 0.1447 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 1.3263 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 0.0196 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 1.9495 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 0.8295 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -2.9894 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 -2.8884 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -1.7314 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -2.3206 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 -2.6218 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 -1.5938 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 1.2394 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -3.4341 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4932 -0.6087 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 -2.9469 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 3.7871 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 435728 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 80 495 106 13 434 101 490 152 142 450 439 454 507 338 10 120 187 74 14 25 15 68 2 226 463 35 177 412 124 157 43 86 210 234 39 503 115 60 302 179 19 67 94 333 23 371 42 374 246 6 456 387 119 347 149 20 63 476 265 22 182 83 185 31 158 45 64 7 271 90 221 9 52 55 522 207 247 121 5 97 240 244 542 190 26 91 329 316 167 449 11 28 38 457 144 519 349 300 527 12 33 72 56 96 462 36 504 217 224 1 132 107 311 269 315 404 3 41 139 82 208 163 8 252 161 231 304 335 61 98 21 398 253 529 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.57 11 0.36 12 0.14 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 29 0.37 3 -0.57 35 0.36 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.5 5 -0.99 7 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 9 hydrophobe 3 2 3 15 anion 6 14 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006A61000000004 > <PUBCHEM_MMFF94_ENERGY> 37.6632 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.806 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 144 17560803195347128819 11552529 35 16700884089196574567 12403259 327 15769778000231728591 12553582 1 18335692841285890627 12596602 18 13758058697923564958 12633257 1 15339119043659115047 12714826 92 18128530475214551032 12788726 201 18189057486432590033 12841375 25 18335980947707690157 13533116 47 18050850215822198763 14251757 5 18189332369078191213 14251764 30 18262816132523728723 14252887 29 18343584070597878498 14787075 74 18114743871045219668 15375462 189 18259981600141621859 15537594 2 18186810153696726643 17349148 13 17095517354163670058 1813 80 18410298029334323157 18222031 100 18341884225790323983 20291156 8 18408037420664045839 20388580 30 18260553363114909212 20645477 70 17900803153655213375 20871999 31 18186795851455033087 2255824 54 17685776122513236421 22749437 52 9799690428330935899 22950370 63 18410583893715161463 23402539 116 18114451306520576946 23557571 272 18410849928743339832 23559900 14 18341041905567928364 23566358 27 17974296722578957879 23598288 3 17753046099025237329 238078 22 18335426746275440743 314173 41 18335703879214515879 351380 180 11169909502662080590 4921388 177 18053667975743792372 621550 5 18060142011835173696 6287921 2 17983569990261721291 7097593 13 18196935689768625897 7364860 26 18049438437853115141 > <PUBCHEM_SHAPE_MULTIPOLES> 384.02 9.41 3.33 1.29 0.64 2.36 0.17 -7.44 -0.05 -0.38 -0.89 0.93 -0.41 0.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 774.464 > <PUBCHEM_SHAPE_VOLUME> 223 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063951 (Isoleucyl-Phenylalanine)
