Chemical Components in the PDB

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P2P : Summary

Code

P2P

One-letter code

X

Molecule name

N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE

Synonyms

PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOIMIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-ol
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-hydroxypurin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H13 N4 O8 P

Formal charge

0

Molecular weight

348.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1nc(O)ncc12)C(O)C3O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3nc(O)ncc23
SMILES OpenEye OEToolkits 1.5.0 c1c2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)nc(n1)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3nc(O)ncc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2c(ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(n1)O

IUPAC InChI

InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1

IUPAC InChI key

BVZASCINAVSQNO-PULFBKJNSA-N
P2P

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-07-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned