Chemical Components in the PDB

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WG7 : Summary

Code

WG7

One-letter code

X

Molecule name

(3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid
OpenEye OEToolkits 2.0.7 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid

Formula

C10 H15 N4 O4 P

Formal charge

0

Molecular weight

286.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCNCc2cnc1C(NC=Nc12)=O)P(O)(O)=O
SMILES CACTVS 3.385 O[P](O)(=O)CCCNCc1c[nH]c2C(=O)NC=Nc12
SMILES OpenEye OEToolkits 2.0.7 c1c(c2c([nH]1)C(=O)NC=N2)CNCCCP(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)CCCNCc1c[nH]c2C(=O)NC=Nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c2c([nH]1)C(=O)NC=N2)CNCCCP(=O)(O)O

IUPAC InChI

InChI=1S/C10H15N4O4P/c15-10-9-8(13-6-14-10)7(5-12-9)4-11-2-1-3-19(16,17)18/h5-6,11-12H,1-4H2,(H,13,14,15)(H2,16,17,18)

IUPAC InChI key

BYPYXSLOGVUHEY-UHFFFAOYSA-N
WG7

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-29

Last modified at

2021-04-30

Status

Released

Obsoleted

Not Assigned