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Summary Geometry Related PDB entries

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Summary

Name:	5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
Formula:	C19 H18 N4 O4 S
Formal charge:	0
Formula weight:	398.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
OpenEye OEToolkits	1.7.6	5-[2-[[4-(dimethylcarbamoyl)phenyl]amino]-4-methoxy-pyrimidin-5-yl]thiophene-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(C)C)c1ccc(cc1)Nc2ncc(c(OC)n2)c3scc(C(=O)O)c3
InChI	InChI	1.03	InChI=1S/C19H18N4O4S/c1-23(2)17(24)11-4-6-13(7-5-11)21-19-20-9-14(16(22-19)27-3)15-8-12(10-28-15)18(25)26/h4-10H,1-3H3,(H,25,26)(H,20,21,22)
InChIKey	InChI	1.03	HXQTUKJNZNLOBD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O
SMILES	CACTVS	3.370	COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(cs3)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(cs3)C(=O)O

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