Chemical Components in the PDB

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V3A : Summary

Code

V3A

One-letter code

X

Molecule name

9-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
OpenEye OEToolkits 2.0.6 [(~{R})-[[[(2~{R},3~{S},5~{S})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-fluoranyl-methyl]phosphonic acid

Formula

C11 H17 F N5 O11 P3

Formal charge

0

Molecular weight

507.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(=O)(O)(OP(O)(C(P(=O)(O)O)F)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](F)[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(C(F)P(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](F)[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)([C@H](F)P(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C11H17FN5O11P3/c12-11(29(19,20)21)30(22,23)28-31(24,25)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t5-,6+,7-,11+/m0/s1

IUPAC InChI key

AHVBRAYGASDMPK-QMWPFBOUSA-N
V3A

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-22

Last modified at

2018-06-29

Status

Released

Obsoleted

Not Assigned