Chemical Components in the PDB

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1QA : Summary

Code

1QA

One-letter code

X

Molecule name

(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[2-[2-(5-cyano-3-oxidanyl-pyridin-2-yl)-1,3-thiazol-4-yl]ethanoylamino]-2-phenyl-ethanoic acid

Formula

C19 H14 N4 O4 S

Formal charge

0

Molecular weight

394.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O
SMILES CACTVS 3.370 OC(=O)[CH](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O

IUPAC InChI

InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1

IUPAC InChI key

KPGRSPXHOOAVBE-INIZCTEOSA-N
1QA

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned