Chemical Components in the PDB

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5OC : Summary

Code

5OC

One-letter code

X

Molecule name

2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.2 [(2R,3S,5R)-5-(4-azanyl-5-oxidanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H14 N3 O8 P

Formal charge

0

Molecular weight

323.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)CC2O
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.7.2 C1C(C(OC1N2C=C(C(=NC2=O)N)O)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.7.2 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)O)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H14N3O8P/c10-8-5(14)2-12(9(15)11-8)7-1-4(13)6(20-7)3-19-21(16,17)18/h2,4,6-7,13-14H,1,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+/m0/s1

IUPAC InChI key

IHMAXICTBCXOER-UBKIQSJTSA-N
5OC

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-15

Last modified at

2011-11-04

Status

Released

Obsoleted

Not Assigned