Chemical Components in the PDB

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PQ4 : Summary

Code

PQ4

One-letter code

X

Molecule name

(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid
OpenEye OEToolkits 2.0.7 (~{Z})-2-azanyl-3-(4-hydroxyphenyl)prop-2-enoic acid

Formula

C9 H9 N O3

Formal charge

0

Molecular weight

179.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N\C(=C/c1ccc(O)cc1)C(O)=O
SMILES CACTVS 3.385 NC(=Cc1ccc(O)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=C(C(=O)O)N)O
Canonical SMILES CACTVS 3.385 N\C(=C/c1ccc(O)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1/C=C(/C(=O)O)\N)O

IUPAC InChI

InChI=1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5-

IUPAC InChI key

VWVGLOXKDVGAFA-YVMONPNESA-N
PQ4

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned