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Summary Geometry Related PDB entries

A1BWA

Summary

Name:	N-{(3P)-3-[(4P)-5-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-4-yl]phenyl}-2,6-difluorobenzamide
Formula:	C24 H19 F2 N5 O2 S
Formal charge:	0
Formula weight:	479.502 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{(3P)-3-[(4P)-5-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-4-yl]phenyl}-2,6-difluorobenzamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[5-(2-acetamidopyridin-4-yl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-2,6-bis(fluoranyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CSc1nc(c2cc(NC(=O)c3c(F)cccc3F)ccc2)c([NH]1)c1ccnc(NC(C)=O)c1
InChI	InChI	1.06	InChI=1S/C24H19F2N5O2S/c1-13(32)28-19-12-15(9-10-27-19)22-21(30-24(31-22)34-2)14-5-3-6-16(11-14)29-23(33)20-17(25)7-4-8-18(20)26/h3-12H,1-2H3,(H,29,33)(H,30,31)(H,27,28,32)
InChIKey	InChI	1.06	XSGKACFQFCCIJV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)cccc4F)c3
SMILES	CACTVS	3.385	CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)cccc4F)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(cccc4F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(cccc4F)F

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