Chemical Components in the PDB

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3XH : Summary

Code

3XH

One-letter code

G

Molecule name

3-Hydroxyhippuric acid

Synonyms

N-[(3-hydroxyphenyl)carbonyl]glycine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(3-hydroxyphenyl)carbonyl]glycine
OpenEye OEToolkits 1.5.0 2-[(3-hydroxyphenyl)carbonylamino]ethanoic acid

Formula

C9 H9 N O4

Formal charge

0

Molecular weight

195.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc(O)ccc1)NCC(=O)O
SMILES CACTVS 3.341 OC(=O)CNC(=O)c1cccc(O)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)O)C(=O)NCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CNC(=O)c1cccc(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)O)C(=O)NCC(=O)O

IUPAC InChI

InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

IUPAC InChI key

XDOFWFNMYJRHEW-UHFFFAOYSA-N
3XH

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

GLY

Defined at

2008-08-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned