Chemical Components in the PDB

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302 : Summary

Code

302

One-letter code

X

Molecule name

4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
OpenEye OEToolkits 1.5.0 4-[(E)-2-[(2,6-dioxo-3H-pyrimidin-4-yl)methylideneamino]oxyethoxyiminomethyl]benzoic acid

Formula

C15 H14 N4 O6

Formal charge

0

Molecular weight

346.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(\C=N\OCCO\N=C\c1ccc(C(=O)O)cc1)=CC(=O)N2
SMILES CACTVS 3.341 OC(=O)c1ccc(cc1)C=NOCCON=CC2=CC(=O)NC(=O)N2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=NOCCON=CC2=CC(=O)NC(=O)N2)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(cc1)\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1\C=N\OCCO/N=C/C2=CC(=O)NC(=O)N2)C(=O)O

IUPAC InChI

InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+

IUPAC InChI key

XHDKIDMFBWLHAX-GONBZBRSSA-N
302

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned