Chemical Components in the PDB

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2GF : Summary

Code

2GF

One-letter code

X

Molecule name

[(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate

Synonyms

5-CHLORO DEOXYCYTIDINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(2R,5R)-5-(4-azanyl-5-chloranyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanylidene-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H11 Cl N3 O7 P

Formal charge

0

Molecular weight

339.626 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(Cl)=C1)CC2=O
SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1Cl)[CH]2CC(=O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.7.6 C1C(OC(C1=O)COP(=O)(O)O)N2C=C(C(=NC2=O)N)Cl
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1Cl)[C@H]2CC(=O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H](O[C@@H](C1=O)COP(=O)(O)O)N2C=C(C(=NC2=O)N)Cl

IUPAC InChI

InChI=1S/C9H11ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,6-7H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t6-,7-/m1/s1

IUPAC InChI key

ALLUETJMPVZHQY-RNFRBKRXSA-N
2GF

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-15

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned