Chemical Components in the PDB

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TC : Summary

Code

TC

One-letter code

C

Molecule name

4-azanyl-1-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]pyrimidin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-azanyl-1-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]pyrimidin-2-one

Formula

C8 H11 N3 O7 P

Formal charge

0

Molecular weight

292.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[CH]2OC[CH](O[P](O)(=O)=O)[CH]2O
SMILES OpenEye OEToolkits 2.0.6 C1C(C(C(O1)N2C=CC(=NC2=O)N)O)OP(=O)(=O)O
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[C@@H]2OC[C@H](O[P](O)(=O)=O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)OP(=O)(=O)O

IUPAC InChI

InChI=1S/C8H11N3O7P/c9-5-1-2-11(8(13)10-5)7-6(12)4(3-17-7)18-19(14,15)16/h1-2,4,6-7,12H,3H2,(H2,9,10,13)(H,14,15,16)/t4-,6+,7+/m0/s1

IUPAC InChI key

QZXAIPJUSZWLSS-UBKIQSJTSA-N
TC

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

C

Defined at

2018-10-23

Last modified at

2019-05-30

Status

Released

Obsoleted

Not Assigned