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PD8 : Summary

Code

PD8

One-letter code

X

Molecule name

PHOSPHORYLATED DIHYDROPTEROATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate

Formula

C14 H13 N6 O6 P

Formal charge

0

Molecular weight

392.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OC(=O)c1ccc(cc1)NCc2nc3C(=O)NC(=Nc3nc2)N
SMILES CACTVS 3.341 NC1=Nc2ncc(CNc3ccc(cc3)C(=O)O[P](O)(O)=O)nc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)OP(=O)(O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
Canonical SMILES CACTVS 3.341 NC1=Nc2ncc(CNc3ccc(cc3)C(=O)O[P](O)(O)=O)nc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)OP(=O)(O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N

IUPAC InChI

InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)

IUPAC InChI key

DNKVHXNVVYQUDC-UHFFFAOYSA-N
PD8

wwPDB Information

Atom count

40 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned