Chemical Components in the PDB

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4SC : Summary

Code

4SC

One-letter code

C

Molecule name

2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-thiolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H16 N3 O6 P S

Formal charge

0

Molecular weight

337.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC1SC(CC1O)N1C=C(C)C(N)=NC1=O
SMILES CACTVS 3.385 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)S2)C(=O)N=C1N
SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)N=C1N)C2CC(C(S2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S2)C(=O)N=C1N
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](S2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H16N3O6PS/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(21-8)4-19-20(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

IUPAC InChI key

GBRJOHLRKRNNCY-XLPZGREQSA-N
4SC

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

1999-07-08

Last modified at

2022-04-07

Status

Released

Obsoleted

Not Assigned