Chemical Components in the PDB

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ANZ : Summary

Code

ANZ

One-letter code

X

Molecule name

[(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 [(1S,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-3'-fluoro-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate

Formula

C17 H17 B F N5 O8 P

Formal charge

-1

Molecular weight

480.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cc(F)ccc56)O[CH]34
SMILES OpenEye OEToolkits 1.5.0 [B-]12(c3ccc(cc3CO1)F)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6cc(F)ccc56)O[C@@H]34
Canonical SMILES OpenEye OEToolkits 1.5.0 [B@@-]12(c3ccc(cc3CO1)F)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O

IUPAC InChI

InChI=1S/C17H17BFN5O8P/c19-9-1-2-10-8(3-9)4-28-18(10)31-13-11(5-29-33(25,26)27)30-17(14(13)32-18)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17H,4-5H2,(H2,20,21,22)(H2,25,26,27)/q-1/t11-,13-,14-,17-,18+/m1/s1

IUPAC InChI key

ZLSXXTYLUMEAGG-LBTDBDNISA-N
ANZ

wwPDB Information

Atom count

50 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned