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Summary Geometry Related PDB entries

9LS

Summary

Name:	(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide
Formula:	C27 H23 Cl F3 N3 O
Formal charge:	0
Formula weight:	497.939 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide
OpenEye OEToolkits	2.0.6	(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-~{N}-(2-fluorophenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3(C(C(=O)Nc1c(cccc1)F)C2CCCCC2)c5cc(c(cc5nc3c4ccc(cc4)Cl)F)F
InChI	InChI	1.03	InChI=1S/C27H23ClF3N3O/c28-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)29/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)/t25-/m0/s1
InChIKey	InChI	1.03	JBLFHKBJHMUDCM-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)F

227344

數據於2024-11-13公開中

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