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Summary Geometry Related PDB entries

JKF

Summary

Name:	6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
Formula:	C28 H22 Cl F2 N3 O2
Formal charge:	0
Formula weight:	505.943 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
OpenEye OEToolkits	1.7.2	4-[2,6-bis(fluoranyl)phenyl]-6-[(R)-(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C(OC)(c4ccc2c(C(=CC(=O)N2C)c3c(F)cccc3F)c4)c5cncn5C
InChI	InChI	1.03	InChI=1S/C28H22ClF2N3O2/c1-33-16-32-15-25(33)28(36-3,17-7-10-19(29)11-8-17)18-9-12-24-20(13-18)21(14-26(35)34(24)2)27-22(30)5-4-6-23(27)31/h4-16H,1-3H3/t28-/m1/s1
InChIKey	InChI	1.03	KVNUNQVIQXLHFU-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.370	CO[C@](c1ccc(Cl)cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C
SMILES	CACTVS	3.370	CO[C](c1ccc(Cl)cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5c(cccc5F)F)OC
SMILES	OpenEye OEToolkits	1.7.2	Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5c(cccc5F)F)OC

218500

PDB entries from 2024-04-17

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