Chemical Components in the PDB

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0HY : Summary

Code

0HY

One-letter code

X

Molecule name

methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate

Systematic names

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

Formula

C11 H13 N5 O4

Formal charge

0

Molecular weight

279.252 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H13N5O4/c1-4(3-5(17)20-2)7-8(18)6-9(16-15-7)13-11(12)14-10(6)19/h4H,3H2,1-2H3,(H4,12,13,14,16,18,19)/t4-/m1/s1

IUPAC InChI key

JEWNFTGWEYCQGA-SCSAIBSYSA-N
0HY

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-19

Last modified at

2012-03-30

Status

Released

Obsoleted

Not Assigned