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SummaryGeometryRelated PDB entries

8A4

Summary
Name:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
Formula:C31 H25 Cl2 N5 O2
Formal charge:0
Formula weight:570.468 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
OpenEye OEToolkits2.0.6(~{R})-[4-chloranyl-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc4c(cc1C(c2ccc(cc2)Cl)(c3cncn3C)O)c(c(c(OC)n4)Cc5ccc(cc5)n6cccn6)Cl
InChIInChI1.03InChI=1S/C31H25Cl2N5O2/c1-37-19-34-18-28(37)31(39,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(36-27)40-2)16-20-4-11-24(12-5-20)38-15-3-14-35-38/h3-15,17-19,39H,16H2,1-2H3/t31-/m1/s1
InChIKeyInChI1.03UWOBQISTECYGOP-WJOKGBTCSA-N
SMILES_CANONICALCACTVS3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(c5ccc(Cl)cc5)c6cncn6C
SMILESCACTVS3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(Cl)cc5)c6cncn6C
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O
SMILESOpenEye OEToolkits2.0.6Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O

222415

數據於2024-07-10公開中

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