Chemical Components in the PDB

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TKW : Summary

Code

TKW

One-letter code

X

Molecule name

5-hydroxycytidine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxycytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-(4-azanyl-5-oxidanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H14 N3 O9 P

Formal charge

0

Molecular weight

339.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)C(O)C2O
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)O

IUPAC InChI

InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

IUPAC InChI key

QONOHPMEMVHOPP-UAKXSSHOSA-N
TKW

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-18

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned