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Summary Geometry Related PDB entries

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Summary

Name:	N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
Formula:	C22 H25 N5 O3 S
Formal charge:	0
Formula weight:	439.531 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N},3-dimethyl-4-[[7-[(2~{S})-2-methylpyrrolidin-1-yl]carbonylquinazolin-2-yl]amino]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1CCCN1C(=O)c1cc2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1
InChI	InChI	1.06	InChI=1S/C22H25N5O3S/c1-14-11-18(31(29,30)23-3)8-9-19(14)25-22-24-13-17-7-6-16(12-20(17)26-22)21(28)27-10-4-5-15(27)2/h6-9,11-13,15,23H,4-5,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1
InChIKey	InChI	1.06	PPNFYCHMLYDQET-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O)N4CCC[C@@H]4C)c(C)c1
SMILES	CACTVS	3.385	CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O)N4CCC[CH]4C)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCC[C@@H]4C)S(=O)(=O)NC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCCC4C)S(=O)(=O)NC

223532

数据于2024-08-07公开中

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