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Summary Geometry Related PDB entries

T7Z

Summary

Name:	4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
Formula:	C21 H23 N7 O3 S2
Formal charge:	0
Formula weight:	485.582 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2E)-4-methyl-2-(methylimino)-2,3-dihydro-1,3-thiazol-5-yl]-2-{[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]amino}pyrimidine-5-carbonitrile
OpenEye OEToolkits	1.9.2	4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c(n3)C=4S/C(=N/C)NC=4C)C
InChI	InChI	1.03	InChI=1S/C21H23N7O3S2/c1-13-4-5-16(10-17(13)33(29,30)28-6-8-31-9-7-28)26-20-24-12-15(11-22)18(27-20)19-14(2)25-21(23-3)32-19/h4-5,10,12H,6-9H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKey	InChI	1.03	SSEDQERECATUBR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C
SMILES	CACTVS	3.385	CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N

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