Chemical Components in the PDB

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BQ4 : Summary

Code

BQ4

One-letter code

X

Molecule name

(2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid
OpenEye OEToolkits 2.0.6 (~{Z})-4-(3-hydroxyphenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

Formula

C10 H8 O5

Formal charge

0

Molecular weight

208.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(O)cc1C([C@H]=C(C(O)=O)O)=O
SMILES CACTVS 3.385 OC(=O)C(O)=CC(=O)c1cccc(O)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)C(=O)C=C(C(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)\C(O)=C\C(=O)c1cccc(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)C(=O)/C=C(/C(=O)O)\O

IUPAC InChI

InChI=1S/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/b9-5-

IUPAC InChI key

WWHSBYDKAHIVPP-UITAMQMPSA-N
BQ4

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned