Chemical Components in the PDB

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42E : Summary

Code

42E

One-letter code

X

Molecule name

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate

Formula

C8 H12 N3 O6 P S

Formal charge

0

Molecular weight

309.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.7.6 C1C(OC(S1)COP(=O)(O)O)N2C=CC(=NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H](O[C@H](S1)COP(=O)(O)O)N2C=CC(=NC2=O)N

IUPAC InChI

InChI=1S/C8H12N3O6PS/c9-5-1-2-11(8(12)10-5)6-4-19-7(17-6)3-16-18(13,14)15/h1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1

IUPAC InChI key

WUMZLKDCOINBEA-NKWVEPMBSA-N
42E

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned