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SummaryGeometryRelated PDB entries

JAN

Summary
Name:6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE
Synonyms:R115777
TIPIFARNIB
Formula:C27 H22 Cl2 N4 O
Formal charge:0
Formula weight:489.396 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.046-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one
OpenEye OEToolkits1.5.06-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-quinolin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1cccc(c1)C=3c2cc(ccc2N(C(=O)C=3)C)C(N)(c4cncn4C)c5ccc(Cl)cc5
SMILES_CANONICALCACTVS3.341Cn1cncc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3
SMILESCACTVS3.341Cn1cncc1[C](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3
SMILES_CANONICALOpenEye OEToolkits1.5.0Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5cccc(c5)Cl)N
SMILESOpenEye OEToolkits1.5.0Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5cccc(c5)Cl)N
InChIInChI1.03InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
InChIKeyInChI1.03PLHJCIYEEKOWNM-HHHXNRCGSA-N

218500

PDB entries from 2024-04-17

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