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Summary Geometry Related PDB entries

TQA

Summary

Name:	N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
Formula:	C33 H28 N6 O3 S
Formal charge:	0
Formula weight:	588.679 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[5-(2-acetamidopyridin-4-yl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-2-[(3-oxidanylidene-1~{H}-isoindol-2-yl)methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c6cc5C(=O)N(Cc4ccccc4C(Nc1cc(ccc1)c2nc(SC)nc2c3ccnc(c3)NC(C)=O)=O)Cc5cc6
InChI	InChI	1.03	InChI=1S/C33H28N6O3S/c1-20(40)35-28-17-22(14-15-34-28)30-29(37-33(38-30)43-2)21-10-7-11-25(16-21)36-31(41)26-12-5-3-8-23(26)18-39-19-24-9-4-6-13-27(24)32(39)42/h3-17H,18-19H2,1-2H3,(H,36,41)(H,37,38)(H,34,35,40)
InChIKey	InChI	1.03	MYCFQBCOJLOXJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4ccccc4CN5Cc6ccccc6C5=O)c3
SMILES	CACTVS	3.385	CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4ccccc4CN5Cc6ccccc6C5=O)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4ccccc4CN5Cc6ccccc6C5=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4ccccc4CN5Cc6ccccc6C5=O

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