Chemical Components in the PDB

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HCC : Summary

Code

HCC

One-letter code

X

Molecule name

2',4,4'-TRIHYDROXYCHALCONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
OpenEye OEToolkits 1.5.0 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Formula

C15 H12 O4

Formal charge

0

Molecular weight

256.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(O)cc1O)\C=C\c2ccc(O)cc2
SMILES CACTVS 3.341 Oc1ccc(cc1)C=CC(=O)c2ccc(O)cc2O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)/C=C/C(=O)c2ccc(O)cc2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O

IUPAC InChI

InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+

IUPAC InChI key

DXDRHHKMWQZJHT-FPYGCLRLSA-N
HCC

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned