Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GZF : Summary

Code

GZF

One-letter code

X

Molecule name

[(2R,3R,4S,5S)-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl bis(oxidanyl)phosphinothioyl hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{S},5~{S})-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl bis(oxidanyl)phosphinothioyl hydrogen phosphate

Formula

C10 H15 N5 O10 P2 S

Formal charge

0

Molecular weight

459.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc(O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O)c2n1
SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=S)(O)O)O)O)nc(nc2O)N
Canonical SMILES CACTVS 3.385 Nc1nc(O)c2ncn([C@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=S)[C@H](O)[C@@H]3O)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1[C@@H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O)nc(nc2O)N

IUPAC InChI

InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5+,6+,9+/m1/s1

IUPAC InChI key

QJXJXBXFIOTYHB-KHLHZJAASA-N
GZF

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-12

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned