Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

393 : Summary

Code

393

One-letter code

X

Molecule name

(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID

Synonyms

IDD393

Systematic names

ProgramVersionName
ACDLabs 10.04 {5-chloro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
OpenEye OEToolkits 1.5.0 2-[5-chloro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]ethanoic acid

Formula

C16 H13 Cl N2 O6

Formal charge

0

Molecular weight

364.737 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2cccc([N+]([O-])=O)c2
SMILES CACTVS 3.341 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl
Canonical SMILES CACTVS 3.341 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl

IUPAC InChI

InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)

IUPAC InChI key

VABIMMIJVWNHFI-UHFFFAOYSA-N
393

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned