English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

9LY

Summary

Name:	(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide
Formula:	C29 H32 F2 N6 O
Formal charge:	0
Formula weight:	518.601 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide
OpenEye OEToolkits	2.0.6	(2~{S})-2-[5,6-bis(fluoranyl)-2-(6-pyrazol-1-ylpyridin-3-yl)benzimidazol-1-yl]-~{N},2-dicyclohexyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c6c3c(n(c(c1ccc(nc1)n2nccc2)n3)C(C4CCCCC4)C(=O)NC5CCCCC5)cc(c6F)F
InChI	InChI	1.03	InChI=1S/C29H32F2N6O/c30-22-16-24-25(17-23(22)31)37(28(35-24)20-12-13-26(32-18-20)36-15-7-14-33-36)27(19-8-3-1-4-9-19)29(38)34-21-10-5-2-6-11-21/h7,12-19,21,27H,1-6,8-11H2,(H,34,38)/t27-/m0/s1
InChIKey	InChI	1.03	BAGJAPIDXZLKQM-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6
SMILES	CACTVS	3.385	Fc1cc2nc(n([CH](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3C(C5CCCCC5)C(=O)NC6CCCCC6)F)F

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon