Chemical Components in the PDB

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4U3 : Summary

Code

4U3

One-letter code

C

Molecule name

5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)

Synonyms

5-Chloro-5'-deoxycytidine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.9.2 [(2R,3S,5R)-5-(4-azanyl-5-chloranyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H13 Cl N3 O7 P

Formal charge

0

Molecular weight

341.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O
SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1Cl)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.9.2 C1C(C(OC1N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1Cl)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.9.2 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

IUPAC InChI key

JXVVNBLPBHXIAA-RRKCRQDMSA-N
4U3

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2015-05-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned