Chemical Components in the PDB

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9O7 : Summary

Code

9O7

One-letter code

X

Molecule name

[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

Formula

C9 H14 N5 O12 P3

Formal charge

0

Molecular weight

477.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3OC[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)C3C(C(CO3)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](CO3)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C9H14N5O12P3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-23-9)24-28(19,20)26-29(21,22)25-27(16,17)18/h2-4,6,9,15H,1H2,(H,19,20)(H,21,22)(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1

IUPAC InChI key

AWDFERYZHFHVNT-AFEQZKEHSA-N
9O7

wwPDB Information

Atom count

43 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-19

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned