Chemical Components in the PDB

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9LO : Summary

Code

9LO

One-letter code

X

Molecule name

4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoic acid
OpenEye OEToolkits 1.9.2 4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid

Formula

C12 H12 N6 O4

Formal charge

0

Molecular weight

304.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C(N=C(N)N2)N
SMILES CACTVS 3.385 NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(=O)N1)N
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
Canonical SMILES CACTVS 3.385 NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(=O)N1)N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N

IUPAC InChI

InChI=1S/C12H12N6O4/c13-8-7(9(19)18-11(14)17-8)16-12(22)15-6-3-1-5(2-4-6)10(20)21/h1-4H,(H,20,21)(H2,15,16,22)(H5,13,14,17,18,19)

IUPAC InChI key

PYZLZAMQAFSOFT-UHFFFAOYSA-N
9LO

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-13

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned