Chemical Components in the PDB

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MDV : Summary

Code

MDV

One-letter code

X

Molecule name

(7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol
OpenEye OEToolkits 1.7.0 [(2R,3S,5R)-5-[(7S,8S)-7,8-dihydroxy-7,8-dihydroimidazo[2,1-f]purin-3-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H16 N5 O8 P

Formal charge

0

Molecular weight

389.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n3cnc2c3N=CN1C2=NC(O)C1O)CC4O
SMILES CACTVS 3.370 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2N=CN4[CH](O)[CH](O)N=C34
SMILES OpenEye OEToolkits 1.7.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN4C2=NC(C4O)O
Canonical SMILES CACTVS 3.370 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2N=CN4[C@@H](O)[C@H](O)N=C34
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CN4C2=N[C@H]([C@@H]4O)O

IUPAC InChI

InChI=1S/C12H16N5O8P/c18-5-1-7(25-6(5)2-24-26(21,22)23)16-3-13-8-9(16)14-4-17-10(8)15-11(19)12(17)20/h3-7,11-12,18-20H,1-2H2,(H2,21,22,23)/t5-,6+,7+,11-,12-/m0/s1

IUPAC InChI key

MMGFTCXHWADSBK-BJMSXLCZSA-N
MDV

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned