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3D structure for Fexaramine (DB02545)
5326713 -OEChem-10051719573D 73 76 0 0 0 0 0 0 0999 V2000 -4.0994 -0.7480 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 4.6829 -2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 6.0323 -0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -1.3028 0.9976 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.7669 -0.9731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 -2.8722 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 -3.8955 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 -2.7273 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 -5.2402 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 -4.0747 -2.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 -5.0899 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -1.5429 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 -2.3154 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -0.0081 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.8501 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 1.1499 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 0.0796 2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -2.0418 1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -1.2258 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 2.3958 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 1.3256 3.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 2.4836 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -1.6090 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -0.7931 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -0.9847 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 -0.5349 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 3.6040 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -0.1367 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -0.5008 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6864 0.3294 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 0.2955 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 -0.0687 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 3.6433 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 4.9394 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 1.1960 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4240 0.8064 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 5.8318 -3.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 -3.2257 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 -3.5177 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -4.0411 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -2.2850 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -2.0433 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -5.6928 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7119 -5.9242 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 -3.9425 -3.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -4.4614 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5567 -6.0612 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6332 -4.7718 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -2.5370 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -3.2913 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 1.0748 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 -0.7918 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 -2.5337 2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -1.0722 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 1.3939 4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 3.4451 3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -1.8076 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -0.2870 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 4.5355 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 -0.1170 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 -0.8305 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 0.6012 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -0.0666 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 2.7651 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8661 1.5072 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1082 0.3821 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5004 2.0590 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4558 1.1648 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8052 1.4903 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4028 -0.1920 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2545 6.3503 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 6.5039 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 5.4912 -3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 34 1 0 0 0 0 2 37 1 0 0 0 0 3 34 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 30 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 12 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 33 2 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > <DATABASE_ID> DB02545 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VLQTUNDJHLEFEQ-KGENOOAVSA-N/SDF?record_type=3d > <SMILES> COC(=O)\C=C\C1=CC(=CC=C1)N(CC1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C)C(=O)C1CCCCC1 > <INCHI_IDENTIFIER> InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ > <INCHI_KEY> VLQTUNDJHLEFEQ-KGENOOAVSA-N > <FORMULA> C32H36N2O3 > <MOLECULAR_WEIGHT> 496.6398 > <EXACT_MASS> 496.272593028 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 57.44816605944537 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate > <ALOGPS_LOGP> 6.54 > <JCHEM_LOGP> 7.210334640999999 > <ALOGPS_LOGS> -6.33 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 4.822624732650828 > <JCHEM_POLAR_SURFACE_AREA> 49.85000000000001 > <JCHEM_REFRACTIVITY> 151.18750000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.33e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for Fexaramine (DB02545)
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