Chemical Components in the PDB

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N7X : Summary

Code

N7X

One-letter code

C

Molecule name

5'-O-[(R)-hydroxy(sulfanylidene)-lambda~5~-phosphanyl]-2'-O-(2-methoxyethyl)-5-methylcytidine

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-O-(2-methoxyethyl)-5-methyl-5'-O-thiophosphonocytidine
OpenEye OEToolkits 2.0.7 4-azanyl-1-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidin-2-one

Formula

C13 H22 N3 O8 P S

Formal charge

0

Molecular weight

411.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(COC)OC1C(OC(C1O)COP(O)(O)=S)N2C(N=C(C(C)=C2)N)=O
SMILES CACTVS 3.385 COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1N2C=C(C)C(=NC2=O)N
SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=S)(O)O)O)OCCOC
Canonical SMILES CACTVS 3.385 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S)O[C@H]1N2C=C(C)C(=NC2=O)N
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O)O)OCCOC

IUPAC InChI

InChI=1S/C13H22N3O8PS/c1-7-5-16(13(18)15-11(7)14)12-10(22-4-3-21-2)9(17)8(24-12)6-23-25(19,20)26/h5,8-10,12,17H,3-4,6H2,1-2H3,(H2,14,15,18)(H2,19,20,26)/t8-,9-,10-,12-/m1/s1

IUPAC InChI key

UINDLFLAAYRFRN-DNRKLUKYSA-N
N7X

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

C

Defined at

2020-02-11

Last modified at

2021-02-05

Status

Released

Obsoleted

Not Assigned