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Summary Geometry Related PDB entries

RF4

Summary

Name:	(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
Formula:	C19 H20 N2 O3 S
Formal charge:	0
Formula weight:	356.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
OpenEye OEToolkits	1.9.2	2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(c(ccc1)C)OCCSc2nc3c(n2CC(O)=O)cccc3)C
InChI	InChI	1.03	InChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)
InChIKey	InChI	1.03	ZAHFRMHMWCBLOL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(C)c1OCCSc2nc3ccccc3n2CC(O)=O
SMILES	CACTVS	3.385	Cc1cccc(C)c1OCCSc2nc3ccccc3n2CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cccc(c1OCCSc2nc3ccccc3n2CC(=O)O)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cccc(c1OCCSc2nc3ccccc3n2CC(=O)O)C

224931

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