Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

UDS : Summary

Code

UDS

One-letter code

X

Molecule name

N-[(3-HYDROXYQUINOLIN-2-YL)CARBONYL]-D-SERINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(3-hydroxyquinolin-2-yl)carbonyl]-D-serine
OpenEye OEToolkits 1.6.1 (2R)-3-hydroxy-2-[(3-hydroxyquinolin-2-yl)carbonylamino]propanoic acid

Formula

C13 H12 N2 O5

Formal charge

0

Molecular weight

276.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1nc2ccccc2cc1O)CO
SMILES CACTVS 3.352 OC[CH](NC(=O)c1nc2ccccc2cc1O)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)cc(c(n2)C(=O)NC(CO)C(=O)O)O
Canonical SMILES CACTVS 3.352 OC[C@@H](NC(=O)c1nc2ccccc2cc1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)cc(c(n2)C(=O)N[C@H](CO)C(=O)O)O

IUPAC InChI

InChI=1S/C13H12N2O5/c16-6-9(13(19)20)15-12(18)11-10(17)5-7-3-1-2-4-8(7)14-11/h1-5,9,16-17H,6H2,(H,15,18)(H,19,20)/t9-/m1/s1

IUPAC InChI key

BTUDZNSKPNNMTD-SECBINFHSA-N
UDS

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

DSN

Defined at

2010-07-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned