Chemical Components in the PDB

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0J4 : Summary

Code

0J4

One-letter code

X

Molecule name

(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
OpenEye OEToolkits 1.7.6 (2R)-2-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]propanoic acid

Formula

C9 H9 N5 O4

Formal charge

0

Molecular weight

251.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
SMILES CACTVS 3.370 C[CH](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
SMILES OpenEye OEToolkits 1.7.6 CC(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O
Canonical SMILES CACTVS 3.370 C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O

IUPAC InChI

InChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)/t2-/m1/s1

IUPAC InChI key

GMTZUGVMBRNPHI-UWTATZPHSA-N
0J4

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-20

Last modified at

2012-03-30

Status

Released

Obsoleted

Not Assigned