Chemical Components in the PDB

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DHC : Summary

Code

DHC

One-letter code

X

Molecule name

CAFFEIC ACID

Synonyms

3,4-DIHYDROXYCINNAMIC ACID

Systematic names

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

Formula

C9 H8 O4

Formal charge

0

Molecular weight

180.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C\c1cc(O)c(O)cc1
SMILES CACTVS 3.341 OC(=O)C=Cc1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C=CC(=O)O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)\C=C\c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1\C=C\C(=O)O)O)O

IUPAC InChI

InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

IUPAC InChI key

QAIPRVGONGVQAS-DUXPYHPUSA-N
DHC

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned