Chemical Components in the PDB

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PRX : Summary

Code

PRX

One-letter code

X

Molecule name

ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER

Synonyms

ADENOSINE-5'-PROPYLPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(R)-hydroxy(propoxy)phosphoryl]adenosine
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl propyl hydrogen phosphate

Formula

C13 H20 N5 O7 P

Formal charge

0

Molecular weight

389.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(OC(COP(=O)(O)OCCC)C1O)n2cnc3c2ncnc3N
SMILES CACTVS 3.385 CCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.6 CCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.385 CCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCO[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

IUPAC InChI key

XAMXMSZRQHPMRX-QYVSTXNMSA-N
PRX

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned