Chemical Components in the PDB

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7D7 : Summary

Code

7D7

One-letter code

X

Molecule name

[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol

Synonyms

OXETANOCIN

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol
OpenEye OEToolkits 2.0.6 [(2~{R},3~{R},4~{S})-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol

Formula

C10 H13 N5 O3

Formal charge

0

Molecular weight

251.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O1C(C(C1CO)CO)n2c3c(nc2)c(N)ncn3
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]3CO
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)C3C(C(O3)CO)CO)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]3CO
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)CO)CO)N

IUPAC InChI

InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1

IUPAC InChI key

LMJVXGOFWKVXAW-OXOINMOOSA-N
7D7

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned