Chemical Components in the PDB

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M24 : Summary

Code

M24

One-letter code

X

Molecule name

5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine

Systematic names

ProgramVersionName
ACDLabs 11.02 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.6.1 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

Formula

C25 H21 F N7 O9 P

Formal charge

0

Molecular weight

613.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OC(=O)c4cccc(c4)c5nc(on5)c6ccccc6F
SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4cccc(c4)c5noc(n5)c6ccccc6F)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)F
Canonical SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(c4)c5noc(n5)c6ccccc6F)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)F

IUPAC InChI

InChI=1S/C25H21FN7O9P/c26-15-7-2-1-6-14(15)23-31-21(32-41-23)12-4-3-5-13(8-12)25(36)42-43(37,38)39-9-16-18(34)19(35)24(40-16)33-11-30-17-20(27)28-10-29-22(17)33/h1-8,10-11,16,18-19,24,34-35H,9H2,(H,37,38)(H2,27,28,29)/t16-,18-,19-,24-/m1/s1

IUPAC InChI key

XGTSAMZIYGBAIU-VEBYGKHWSA-N
M24

wwPDB Information

Atom count

64 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned