Chemical Components in the PDB

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V2J : Summary

Code

V2J

One-letter code

X

Molecule name

5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 2.0.7 (3~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-3-carboxylic acid

Formula

C15 H21 N6 O8 P

Formal charge

0

Molecular weight

444.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21n(cnc1c(ncn2)N)C4C(C(C(COP(=O)(O)N3CC(CC3)C(=O)O)O4)O)O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N4CC[CH](C4)C(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N4CCC(C4)C(=O)O)O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N4CC[C@@H](C4)C(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N4CC[C@@H](C4)C(=O)O)O)O)O)N

IUPAC InChI

InChI=1S/C15H21N6O8P/c16-12-9-13(18-5-17-12)21(6-19-9)14-11(23)10(22)8(29-14)4-28-30(26,27)20-2-1-7(3-20)15(24)25/h5-8,10-11,14,22-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,10+,11+,14+/m0/s1

IUPAC InChI key

XUGWBNVYRBVAFE-TWBCTODHSA-N
V2J

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-19

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned