Chemical Components in the PDB

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CMR : Summary

Code

CMR

One-letter code

C

Molecule name

2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-5'-O-[(S)-hydroxy(methyl)phosphoryl]cytidine
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-methyl-phosphinic acid

Formula

C10 H16 N3 O6 P

Formal charge

0

Molecular weight

305.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)C
SMILES CACTVS 3.341 C[P](O)(=O)OC[CH]1O[CH](C[CH]1O)N2C=CC(=NC2=O)N
SMILES OpenEye OEToolkits 1.5.0 CP(=O)(O)OCC1C(CC(O1)N2C=CC(=NC2=O)N)O
Canonical SMILES CACTVS 3.341 C[P@@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=NC2=O)N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O

IUPAC InChI

InChI=1S/C10H16N3O6P/c1-20(16,17)18-5-7-6(14)4-9(19-7)13-3-2-8(11)12-10(13)15/h2-3,6-7,9,14H,4-5H2,1H3,(H,16,17)(H2,11,12,15)/t6-,7+,9+/m0/s1

IUPAC InChI key

HGVVWCDXVSXKJT-LKEWCRSYSA-N
CMR

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2001-10-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned