Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RQ2 : Summary

Code

RQ2

One-letter code

X

Molecule name

Ganciclovir triphosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methoxy]-3-oxidanyl-propoxy]-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C9 H16 N5 O13 P3

Formal charge

0

Molecular weight

495.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=Nc2n(CO[CH](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(CO[C@H](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1CO[C@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1

IUPAC InChI key

OBABDJMYPMAQEP-RXMQYKEDSA-N
RQ2

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-15

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned