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

2RR

Summary

Name:	3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
Formula:	C20 H17 N7 O2
Formal charge:	0
Formula weight:	387.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
OpenEye OEToolkits	1.7.6	3-[[4-[1-[2-(4-aminophenyl)-2-oxidanylidene-ethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(N)cc1)Cn3c4ccccc4nc3c2nonc2NCCC#N
InChI	InChI	1.03	InChI=1S/C20H17N7O2/c21-10-3-11-23-19-18(25-29-26-19)20-24-15-4-1-2-5-16(15)27(20)12-17(28)13-6-8-14(22)9-7-13/h1-2,4-9H,3,11-12,22H2,(H,23,26)
InChIKey	InChI	1.03	LSFOZQQVTWFMNS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cc1)C(=O)Cn2c3ccccc3nc2c4nonc4NCCC#N
SMILES	CACTVS	3.385	Nc1ccc(cc1)C(=O)Cn2c3ccccc3nc2c4nonc4NCCC#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)nc(n2CC(=O)c3ccc(cc3)N)c4c(non4)NCCC#N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)nc(n2CC(=O)c3ccc(cc3)N)c4c(non4)NCCC#N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon