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SummaryGeometryRelated PDB entries

3T8

Summary
Name:N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
Formula:C28 H29 Cl N4 O4 S
Formal charge:0
Formula weight:553.072 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
OpenEye OEToolkits1.7.2N2-[2-chloranyl-4-(4-methylpiperazin-1-yl)carbonyl-phenyl]-N2,N8-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCN(C)CC1)c2ccc(c(Cl)c2)N(C(=O)c4sc3c5ccc(C(=O)NC)cc5OCCc3c4)C
InChIInChI1.03InChI=1S/C28H29ClN4O4S/c1-30-26(34)18-4-6-20-23(15-18)37-13-8-17-16-24(38-25(17)20)28(36)32(3)22-7-5-19(14-21(22)29)27(35)33-11-9-31(2)10-12-33/h4-7,14-16H,8-13H2,1-3H3,(H,30,34)
InChIKeyInChI1.03TVUWQOATJJJPPP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CNC(=O)c1ccc2c(OCCc3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(C)CC5)c1
SMILESCACTVS3.370CNC(=O)c1ccc2c(OCCc3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(C)CC5)c1
SMILES_CANONICALOpenEye OEToolkits1.7.2CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(CC5)C
SMILESOpenEye OEToolkits1.7.2CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(CC5)C

223532

건을2024-08-07부터공개중

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