阿西美辛的三维结构(DB13783)

1981 oechem - 10061700303 d 47 49 0 0 0 0 0 0 0999 V2000型7.1764 0.3916 -2.2283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -4.6137 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 2.4483 1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 0.7125 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 0.6747 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5828 1.4369 -1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 0.9837 0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.6993 0.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 0.1592 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887-1.0192 - 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 1.1864 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -0.6721 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 0.2665 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 -2.3577 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 -1.6475 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 2.6075 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 1.4812 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -3.3209 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 -2.9683 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 1.2124 0.1767 C0 0 0 0 0 0 0 0 0 0 -3.2722 0.5725 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.5951 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 1.5772 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 0.3407 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 1.3230 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 0.7047 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -4.9079 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3921 1.0036 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8434 1.1304 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -0.6751 1.4740 H 0 0 0 0 0 0 0 0 0 00 0 -2.8598 1.0486 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -2.5758 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 -1.4339 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 2.8412 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 2.8511 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 3.2769 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -3.7275 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 0.3496 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 2.0542 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.1310 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8202 - 1.61090.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -5.9792 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -4.7230 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -4.3805 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 0.1846 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 1.9540 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5358 1.5262 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 26日27 2 18 1 0 0 0 0 2 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 29 1 0 0 0 0 6 47 1 0 0 0 0 7 29日2 0 0 0 0 8 11 1 0 0 0 0 8 12 10 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > <DATABASE_ID> DB13783 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FSQKKOOTNAMONP-UHFFFAOYSA-N/SDF?record_type=3d > <SMILES> COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) > <INCHI_KEY> FSQKKOOTNAMONP-UHFFFAOYSA-N > <FORMULA> C21H18ClNO6 > <MOLECULAR_WEIGHT> 415.83 > <EXACT_MASS> 415.082265 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 47 > <JCHEM_AVERAGE_POLARIZABILITY> 41.225578855789436 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid > <ALOGPS_LOGP> 3.71 > <JCHEM_LOGP> 3.153551744 > <ALOGPS_LOGS> -5.26 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2567155421885516 > <JCHEM_PKA_STRONGEST_BASIC> -2.2657684705329646 > <JCHEM_POLAR_SURFACE_AREA> 94.83000000000001 > <JCHEM_REFRACTIVITY> 105.66429999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.29e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> acemetacin > <JCHEM_VEBER_RULE> 0 $$$$

类似的结构

查看器由3 dmol.js

尼古拉斯·雷戈和大卫·科斯
3Dmol.js: WebGL分子可视化
生物信息学(2015)31 (8):1322-1324 doi:10.1093/生物信息学/btu829

阿西美辛的三维结构(DB13783)

阿西美辛结构(DB13783)