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Summary Geometry Related PDB entries

9LJ

Summary

Name:	(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide
Formula:	C28 H23 Cl F2 N4 O
Formal charge:	0
Formula weight:	504.958 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]-N-(2-cyanophenyl)-2-cyclohexylacetamide
OpenEye OEToolkits	2.0.6	(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-~{N}-(2-cyanophenyl)-2-cyclohexyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c1c(n(c(n1)c2ccc(cc2)Cl)C(C3CCCCC3)C(=O)Nc4c(C#N)cccc4)cc(c5F)F
InChI	InChI	1.03	InChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1
InChIKey	InChI	1.03	KQOKFDLIIQSPMA-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C#N)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C#N)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F

218500

PDB entries from 2024-04-17

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