Chemical Components in the PDB

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2HC : Summary

Code

2HC

One-letter code

X

Molecule name

(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID

Synonyms

TRANS-2-HYDROXYCINNAMIC ACID
O-COUMARIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid
OpenEye OEToolkits 1.5.0 (E)-3-(2-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/c1ccccc1O
SMILES CACTVS 3.341 OC(=O)C=Cc1ccccc1O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C=CC(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)\C=C\c1ccccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)\C=C\C(=O)O)O

IUPAC InChI

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

IUPAC InChI key

PMOWTIHVNWZYFI-AATRIKPKSA-N
2HC

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

2003-12-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned