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

F6J

Summary

Name:	2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Formula:	C24 H22 N2 O2
Formal charge:	0
Formula weight:	370.444 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
OpenEye OEToolkits	2.0.6	2-(2-methylpropyl)-4-(5-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(Cc1c(ccc(c1)c2cnc3ncc(cc23)c4ccccc4)C(O)=O)C
InChI	InChI	1.03	InChI=1S/C24H22N2O2/c1-15(2)10-18-11-17(8-9-20(18)24(27)28)22-14-26-23-21(22)12-19(13-25-23)16-6-4-3-5-7-16/h3-9,11-15H,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKey	InChI	1.03	PGBYHFSGSTUFFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4
SMILES	CACTVS	3.385	CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon