Chemical Components in the PDB

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GEO : Summary

Code

GEO

One-letter code

X

Molecule name

GEMCITABINE

Synonyms

2',2'-DIFLUORODEOXYCYTIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-2',2'-difluorocytidine
OpenEye OEToolkits 1.5.0 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Formula

C9 H11 F2 N3 O4

Formal charge

0

Molecular weight

263.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2(F)F)CO
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)C2(F)F
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F

IUPAC InChI

InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1

IUPAC InChI key

SDUQYLNIPVEERB-QPPQHZFASA-N
GEO

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned