Chemical Components in the PDB

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46Z : Summary

Code

46Z

One-letter code

X

Molecule name

(2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-yl 2-phenylethyl hydrogen (S)-phosphate

Synonyms

Inhibitor CZ-46 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-yl 2-phenylethyl hydrogen (S)-phosphate
OpenEye OEToolkits 1.7.6 [(2R,3R,4S,5S)-4-fluoranyl-3,5-bis(oxidanyl)oxolan-2-yl] 2-phenylethyl hydrogen phosphate

Formula

C12 H16 F O7 P

Formal charge

0

Molecular weight

322.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OC1OC(O)C(F)C1O)OCCc2ccccc2
SMILES CACTVS 3.370 O[CH]1O[CH](O[P](O)(=O)OCCc2ccccc2)[CH](O)[CH]1F
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCOP(=O)(O)OC2C(C(C(O2)O)F)O
Canonical SMILES CACTVS 3.370 O[C@H]1O[C@H](O[P](O)(=O)OCCc2ccccc2)[C@@H](O)[C@@H]1F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCO[P@](=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O2)O)F)O

IUPAC InChI

InChI=1S/C12H16FO7P/c13-9-10(14)12(19-11(9)15)20-21(16,17)18-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-15H,6-7H2,(H,16,17)/t9-,10-,11-,12+/m0/s1

IUPAC InChI key

SMTSAPKONQAWEG-FIQHERPVSA-N
46Z

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-12

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned