Chemical Components in the PDB

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968 : Summary

Code

968

One-letter code

X

Molecule name

2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(carboxycarbonyl)(7-hydroxynaphthalen-1-yl)amino]benzoic acid
OpenEye OEToolkits 1.5.0 2-[carboxycarbonyl-(7-hydroxynaphthalen-1-yl)amino]benzoic acid

Formula

C19 H13 N O6

Formal charge

0

Molecular weight

351.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccccc1N(c2c3c(ccc2)ccc(O)c3)C(=O)C(=O)O
SMILES CACTVS 3.341 Oc1ccc2cccc(N(C(=O)C(O)=O)c3ccccc3C(O)=O)c2c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O
Canonical SMILES CACTVS 3.341 Oc1ccc2cccc(N(C(=O)C(O)=O)c3ccccc3C(O)=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)

IUPAC InChI key

IGOULVZYQKJJKC-UHFFFAOYSA-N
968

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned