Chemical Components in the PDB

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6CF : Summary

Code

6CF

One-letter code

X

Molecule name

2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine
OpenEye OEToolkits 1.7.2 [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[bis(fluoranyl)-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid

Formula

C10 H16 F2 N3 O12 P3

Formal charge

0

Molecular weight

501.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.7.2 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.7.2 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@](=O)(C(F)(F)[P@](=O)(O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C10H16F2N3O12P3/c11-10(12,29(20,21)27-30(22,23)24)28(18,19)25-4-6-5(16)3-8(26-6)15-2-1-7(13)14-9(15)17/h1-2,5-6,8,16H,3-4H2,(H,18,19)(H,20,21)(H2,13,14,17)(H2,22,23,24)/t5-,6+,8+/m0/s1

IUPAC InChI key

NCCTXZHZERSHKT-SHYZEUOFSA-N
6CF

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-19

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned