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Summary Geometry Related PDB entries

L5C

Summary

Name:	N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Formula:	C26 H26 N6 O3 S
Formal charge:	0
Formula weight:	502.588 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
InChIKey	InChI	1.03	NPUWKDPBMLZNJM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2
SMILES	CACTVS	3.385	Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(cc3)NC(=O)c4cnn(c4)C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(cc3)NC(=O)c4cnn(c4)C)C

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건을2024-07-17부터공개중

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