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

FVM

Summary

Name:	6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-1H-benzimidazole
Formula:	C26 H28 Cl F N6
Formal charge:	0
Formula weight:	478.992 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-1H-benzimidazole
OpenEye OEToolkits	2.0.6	6-chloranyl-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c2c(c1c(C)nnc1C)cc(cc2n(Cc3cc(C)c(c(C)c3)F)c4N6CC5(CNC5)C6)Cl
InChI	InChI	1.03	InChI=1S/C26H28ClFN6/c1-14-5-18(6-15(2)23(14)28)9-34-21-8-19(27)7-20(22-16(3)31-32-17(22)4)24(21)30-25(34)33-12-26(13-33)10-29-11-26/h5-8,29H,9-13H2,1-4H3,(H,31,32)
InChIKey	InChI	1.03	WYYRAJGTUGUYGY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
SMILES	CACTVS	3.385	Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)c6c([nH]nc6C)C)Cl
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)c6c([nH]nc6C)C)Cl

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon