Chemical Components in the PDB

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7O0 : Summary

Code

7O0

One-letter code

X

Molecule name

(~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid

Formula

C22 H18 O3

Formal charge

0

Molecular weight

330.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C=Cc1ccc(O)c(c1)c2cccc(Cc3ccccc3)c2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2cccc(c2)c3cc(ccc3O)C=CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(Cc3ccccc3)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2cccc(c2)c3cc(ccc3O)/C=C/C(=O)O

IUPAC InChI

InChI=1S/C22H18O3/c23-21-11-9-17(10-12-22(24)25)15-20(21)19-8-4-7-18(14-19)13-16-5-2-1-3-6-16/h1-12,14-15,23H,13H2,(H,24,25)/b12-10+

IUPAC InChI key

WOWLBKWVURQFNH-ZRDIBKRKSA-N
7O0

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-30

Last modified at

2017-11-03

Status

Released

Obsoleted

Not Assigned