Chemical Components in the PDB

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ZZB : Summary

Code

ZZB

One-letter code

X

Molecule name

[(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE

Systematic names

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

Formula

C19 H22 B F N6 O8 P

Formal charge

-1

Molecular weight

523.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 CCNc1cc2c(CO[B-]23O[CH]4[CH](CO[P](O)(O)=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)cc1F
SMILES OpenEye OEToolkits 1.5.0 [B-]12(c3cc(c(cc3CO1)F)NCC)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
Canonical SMILES CACTVS 3.341 CCNc1cc2c(CO[B-]23O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)cc1F
Canonical SMILES OpenEye OEToolkits 1.5.0 [B@@-]12(c3cc(c(cc3CO1)F)NCC)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O

IUPAC InChI

InChI=1S/C19H22BFN6O8P/c1-2-23-12-4-10-9(3-11(12)21)5-31-20(10)34-15-13(6-32-36(28,29)30)33-19(16(15)35-20)27-8-26-14-17(22)24-7-25-18(14)27/h3-4,7-8,13,15-16,19,23H,2,5-6H2,1H3,(H2,22,24,25)(H2,28,29,30)/q-1/t13-,15-,16-,19-,20+/m1/s1

IUPAC InChI key

KLENTOAZKNOXCI-JNRNKGNBSA-N
ZZB

wwPDB Information

Atom count

58 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned