Chemical Components in the PDB

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C45 : Summary

Code

C45

One-letter code

C

Molecule name

N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-N-methoxycytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-[4-(methoxyamino)-2-oxo-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H16 N3 O8 P

Formal charge

0

Molecular weight

337.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(NOC)C=CN1C2OC(C(O)C2)COP(=O)(O)O
SMILES CACTVS 3.341 CONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.5.0 CONC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CONC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 CONC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H16N3O8P/c1-19-12-8-2-3-13(10(15)11-8)9-4-6(14)7(21-9)5-20-22(16,17)18/h2-3,6-7,9,14H,4-5H2,1H3,(H,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1

IUPAC InChI key

GCOHQLVAXYZLMM-LKEWCRSYSA-N
C45

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

1993-07-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned