羟考酮(DB00497)三维结构

5284603 oechem 48 - 03092021323 d 44 0 1 0 0 0 0 0999 V2000型-1.5733 1.1048 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 1.4889 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 3.2947 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -0.4470 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -1.2626 -0.4685 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6891 0.5030 -0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8193 0.7378 0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3704 -0.6783 0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2549 1.6729 -0.9650 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2628-0.1639 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -0.3970 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.5806 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -1.5832 1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -1.4385 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -1.4152 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 2.9029 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 2.6614 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 -0.0407 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 -2.4759 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -2.1586 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 -0.7697 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 -1.8471 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 -1.2690 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -0.5354 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 2.2435 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 0.5465 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -0.4231 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 1.8052 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 1.0451 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 -1.3083 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -2.6400 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -2.2707 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -1.7106 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 3.5322 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 3.4647 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 2.2073 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 -2.7360 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -3.3374 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 -2.3246 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -2.9713 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -2.4747 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -2.3020 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 -0.8749 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1555 -1.2086 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 21 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > <DATABASE_ID> DB00497 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BRUQQQPBMZOVGD-XFKAJCMBSA-N/SDF?record_type=3d > <SMILES> COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C > <INCHI_IDENTIFIER> InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 > <INCHI_KEY> BRUQQQPBMZOVGD-XFKAJCMBSA-N > <FORMULA> C18H21NO4 > <MOLECULAR_WEIGHT> 315.3636 > <EXACT_MASS> 315.147058165 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 44 > <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> 0.9833033402787329 > <JCHEM_AVERAGE_POLARIZABILITY> 32.79396796732389 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one > <ALOGPS_LOGP> 1.04 > <JCHEM_LOGP> 1.0348653926666662 > <ALOGPS_LOGS> -1.75 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NEUTRAL_CHARGE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 18.98373693541559 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.56851865805893 > <JCHEM_PKA_STRONGEST_BASIC> 8.770065063573933 > <JCHEM_POLAR_SURFACE_AREA> 59.00000000000001 > <JCHEM_REFRACTIVITY> 84.04180000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.59e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> ENTA > <JCHEM_VEBER_RULE> 0 $$$$

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3Dmol.js: WebGL的分子可视化
生物信息学，2015,31 (8):1322-1324 doi:10.1093/ Bioinformatics /btu829

羟考酮(DB00497)三维结构

羟考酮(DB00497)的结构