Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

194 : Summary

Code

194

One-letter code

X

Molecule name

4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2-{[(3-nitrophenyl)carbonyl]amino}phenoxy)benzene-1,2-dicarboxylic acid
OpenEye OEToolkits 1.5.0 4-[2-[(3-nitrophenyl)carbonylamino]phenoxy]phthalic acid

Formula

C21 H14 N2 O8

Formal charge

0

Molecular weight

422.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc(c1)C(=O)Nc3ccccc3Oc2ccc(C(=O)O)c(C(=O)O)c2
SMILES CACTVS 3.341 OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)

IUPAC InChI key

NAQUAVBNIYTIIS-UHFFFAOYSA-N
194

wwPDB Information

Atom count

45 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned