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Summary Geometry Related PDB entries

FRT

Summary

Name:	N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE
Formula:	C20 H26 N6 O3 S
Formal charge:	0
Formula weight:	430.524 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(2-methoxyethyl)-4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide
OpenEye OEToolkits	1.5.0	N-(2-methoxyethyl)-4-[[4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(NCCOC)c1ccc(cc1)Nc2nccc(n2)c3cnc(n3C(C)C)C
SMILES_CANONICAL	CACTVS	3.341	COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1
SMILES	CACTVS	3.341	COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)NCCOC
SMILES	OpenEye OEToolkits	1.5.0	Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)NCCOC
InChI	InChI	1.03	InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
InChIKey	InChI	1.03	LDXLQEXLXZCYSR-UHFFFAOYSA-N

218196

数据于2024-04-10公开中

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