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

F54

Summary

Name:	2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
Formula:	C23 H16 Cl F N2 O2
Formal charge:	0
Formula weight:	406.837 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[4-(2-chloranyl-6-methyl-pyridin-3-yl)phenyl]-6-fluoranyl-3-methyl-quinoline-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1ccc(C)nc1Cl)ccc(cc2)c4nc3ccc(F)cc3c(c4C)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29)
InChIKey	InChI	1.03	NPMKPVGSRBWMIO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(Cl)n1)c2ccc(cc2)c3nc4ccc(F)cc4c(C(O)=O)c3C
SMILES	CACTVS	3.385	Cc1ccc(c(Cl)n1)c2ccc(cc2)c3nc4ccc(F)cc4c(C(O)=O)c3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(c(n1)Cl)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(c(n1)Cl)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon