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W8X : Summary

Code

W8X

One-letter code

X

Molecule name

{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
OpenEye OEToolkits 1.7.6 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chloranyl-phenoxy]ethanoic acid

Formula

C16 H13 Br Cl N O4

Formal charge

0

Molecular weight

398.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
SMILES CACTVS 3.385 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br
Canonical SMILES CACTVS 3.385 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br

IUPAC InChI

InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)

IUPAC InChI key

PAOIFRPAIJVWIK-UHFFFAOYSA-N
W8X

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-11

Last modified at

2014-04-25

Status

Released

Obsoleted

Not Assigned