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Summary Geometry Related PDB entries

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Summary

Name:	5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
Formula:	C19 H22 N2 O4 S
Formal charge:	0
Formula weight:	374.454 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
OpenEye OEToolkits	1.9.2	5-[[3-aminocarbonyl-4-(3,4-dimethylphenyl)-5-methyl-thiophen-2-yl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O
InChI	InChI	1.03	InChI=1S/C19H22N2O4S/c1-10-7-8-13(9-11(10)2)16-12(3)26-19(17(16)18(20)25)21-14(22)5-4-6-15(23)24/h7-9H,4-6H2,1-3H3,(H2,20,25)(H,21,22)(H,23,24)
InChIKey	InChI	1.03	ZOPDRGUNCASWKP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2
SMILES	CACTVS	3.385	Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C

221716

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