Chemical Components in the PDB

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HC4 : Summary

Code

HC4

One-letter code

X

Molecule name

4'-HYDROXYCINNAMIC ACID

Synonyms

PARA-COUMARIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
OpenEye OEToolkits 1.5.0 (E)-3-(4-hydroxyphenyl)prop-2-enoic acid

Formula

C9 H8 O3

Formal charge

0

Molecular weight

164.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)/C=C/c1ccc(O)cc1
SMILES CACTVS 3.341 OC(=O)C=Cc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=CC(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)\C=C\c1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1\C=C\C(=O)O)O

IUPAC InChI

InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

IUPAC InChI key

NGSWKAQJJWESNS-ZZXKWVIFSA-N
HC4

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned