Chemical Components in the PDB

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OOB : Summary

Code

OOB

One-letter code

X

Molecule name

5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.9.2 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] benzoate

Formula

C17 H18 N5 O8 P

Formal charge

0

Molecular weight

451.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(OP(=O)(O)OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)c4ccccc4
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccccc4)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4ccccc4)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1

IUPAC InChI key

PTJTVELTWZMHPG-XNIJJKJLSA-N
OOB

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA OH 5 prime terminus

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-04

Last modified at

2015-09-25

Status

Released

Obsoleted

Not Assigned