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Showing structure for CHEM019823: Saxagliptin
11243969 -OEChem-10221901563D 48 52 0 1 0 0 0 0 0999 V2000 2.0261 2.8051 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -0.7763 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -0.5611 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -2.9271 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 2.5725 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.7719 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 1.4850 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -0.6147 0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0822 0.1329 -1.4053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9764 0.6628 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -1.4325 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.6875 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.8064 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 1.5507 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 -0.5393 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -1.5883 0.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5832 -0.7645 1.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0153 -0.3789 1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9115 0.3791 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 0.0260 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.9390 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 0.0846 -0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0761 1.4758 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.0933 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 0.1846 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 1.1819 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.6430 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -1.5077 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -2.4547 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -1.6767 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.1672 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 0.7790 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 1.3982 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 2.1610 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 2.0599 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 0.0265 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 -1.5473 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -1.7332 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -1.6840 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -1.0199 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 1.3890 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 0.2196 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 0.9663 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 -0.7521 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -0.4786 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 3.2955 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 -2.9114 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -3.4955 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 21 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 23 3 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 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 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11243969 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 6 12 13 4 9 11 5 14 2 7 10 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 16 0.33 17 0.05 18 -0.19 19 -0.2 2 -0.57 20 0.09 21 0.57 22 0.5 23 0.36 3 -0.51 38 0.1 4 -0.99 40 0.1 41 0.1 42 0.1 46 0.4 47 0.36 48 0.36 5 -0.56 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 3 17 18 19 20 22 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00AB91C100000001 > <PUBCHEM_MMFF94_ENERGY> 75.8048 > <PUBCHEM_FEATURE_SELFOVERLAP> 68.346 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18041001752062764643 10646746 165 18261107426796812573 10863032 1 16877950416753851098 11552529 35 17023193781006199595 11615756 56 18410848854727293773 11615757 297 18272091604103963075 12077114 3 18260820467341881261 12507557 5 18343861138700708515 12596599 1 17632860849662447901 12633257 1 18260842474975846225 12670545 47 18113337548285975771 128993 33 18337678627704294500 13134695 92 17846218817911468084 13224815 77 18273496779864086017 13533116 47 17241037722347506579 13583140 156 18408599288259796467 14289901 80 17603309279753024219 14341114 176 17095533880638583797 14787075 74 14638847947644846894 15238133 3 18042960982862420708 16945 1 18202287983006772894 17349148 13 17417802929046748694 1813 80 16982952501222371934 18186145 218 18202566189418360718 18219364 16 18413669102163101129 18981168 100 18263350542212927412 192875 21 17489866046607753097 19862831 5 16486977288851658419 20233049 118 18336261263269993340 21033648 29 18339061736249667504 21503847 285 17988938755232159472 21524375 3 18341896315780747559 21731516 1 12757140281919998127 21864079 5 18187645842436278540 231179 274 18413103944285253278 23402539 116 16056876905988040666 23503958 25 18333733519970557557 23557571 272 17822026315274127115 23559900 14 16877944910416243843 238 59 18198032847401097909 2838139 119 15409466996654318384 3082319 5 15698285512120161927 3797600 57 16734978844950621725 469060 322 17542217312910835099 474 4 18060137686412527890 5895379 119 16845026657852135152 633830 44 17704081685112709171 74978 22 18200877408515021874 7808743 9 18044946920121833468 81228 2 17761774370077001427 > <PUBCHEM_SHAPE_MULTIPOLES> 446.65 8.1 2.16 1.79 3.48 0.63 -0.19 1.36 -1.23 -0.3 0.25 0.48 0.24 0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 981.46 > <PUBCHEM_SHAPE_VOLUME> 233.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019823: Saxagliptin
