Chemical Components in the PDB

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37W : Summary

Code

37W

One-letter code

X

Molecule name

5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid

Systematic names

ProgramVersionName
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

Formula

C19 H22 N2 O4 S

Formal charge

0

Molecular weight

374.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O
SMILES CACTVS 3.385 Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C
Canonical SMILES CACTVS 3.385 Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C

IUPAC InChI

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)

IUPAC InChI key

ZOPDRGUNCASWKP-UHFFFAOYSA-N
37W

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-02

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned