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概要配置情報関連するPDBエントリー

3O2

概要
表記:N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
組成式:C26 H31 F3 N6 O7 S
電荷:0
化学式量:628.621 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
OpenEye OEToolkits1.7.0N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[5-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrazol-2-yl]propoxy]phenyl]sulfonyl-piperidine-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(NO)C1(CCN(CCOC)CC1)S(=O)(=O)c4ccc(OCCCn2nc(nn2)c3ccc(OC(F)(F)F)cc3)cc4
SMILES_CANONICALCACTVS3.370COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2
SMILESCACTVS3.370COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.0COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F
SMILESOpenEye OEToolkits1.7.0COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F
InChIInChI1.03InChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(36)32-37)43(38,39)22-9-7-20(8-10-22)41-17-2-13-35-31-23(30-33-35)19-3-5-21(6-4-19)42-26(27,28)29/h3-10,37H,2,11-18H2,1H3,(H,32,36)
InChIKeyInChI1.03MTRATHZFTCSGDT-UHFFFAOYSA-N

224931

件を2024-09-11に公開中

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