Chemical Components in the PDB

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XLO : Summary

Code

XLO

One-letter code

X

Molecule name

3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
OpenEye OEToolkits 2.0.6 3-[(~{E})-2-(2-chloranyl-4-oxidanyl-phenyl)ethenyl]benzoic acid

Formula

C15 H11 Cl O3

Formal charge

0

Molecular weight

274.699 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2ccc(\C=C\c1c(cc(cc1)O)Cl)cc2C(O)=O
SMILES CACTVS 3.385 Oc1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2Cl)O
Canonical SMILES CACTVS 3.385 Oc1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)/C=C/c2ccc(cc2Cl)O

IUPAC InChI

InChI=1S/C15H11ClO3/c16-14-9-13(17)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,17H,(H,18,19)/b5-4+

IUPAC InChI key

FFFUYAAIQHIBGO-SNAWJCMRSA-N
XLO

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-07

Last modified at

2017-09-22

Status

Released

Obsoleted

Not Assigned