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

A1H1S

Summary

Name:	2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
Formula:	C17 H12 N6 O S
Formal charge:	0
Formula weight:	348.382 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
InChIKey	InChI	1.06	OFHKDLYFKPBXER-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N
SMILES	CACTVS	3.385	Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon