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

K0C

Summary

Name:	2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-f]quinoline
Formula:	C19 H18 N4 O S
Formal charge:	0
Formula weight:	350.437 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-f]quinoline
OpenEye OEToolkits	2.0.7	2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-1~{H}-imidazo[4,5-f]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(OC)c(C)cnc1CSc1nc2ccc3ncccc3c2[NH]1
InChI	InChI	1.03	InChI=1S/C19H18N4OS/c1-11-9-21-16(12(2)18(11)24-3)10-25-19-22-15-7-6-14-13(17(15)23-19)5-4-8-20-14/h4-9H,10H2,1-3H3,(H,22,23)
InChIKey	InChI	1.03	ZCTVXZKHWUMYFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(C)cnc(CSc2[nH]c3c(ccc4ncccc34)n2)c1C
SMILES	CACTVS	3.385	COc1c(C)cnc(CSc2[nH]c3c(ccc4ncccc34)n2)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(c(c1OC)C)CSc2[nH]c3c4cccnc4ccc3n2
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(c(c1OC)C)CSc2[nH]c3c4cccnc4ccc3n2

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon