Chemical Components in the PDB

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1OR : Summary

Code

1OR

One-letter code

X

Molecule name

(2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
OpenEye OEToolkits 1.7.6 (4aR,6R,7R,7aS)-6-[6-(dipropylamino)purin-9-yl]-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

Formula

C16 H24 N5 O6 P

Formal charge

0

Molecular weight

413.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P3(OCC4OC(n1c2ncnc(N(CCC)CCC)c2nc1)C(O)C4O3)O
SMILES CACTVS 3.370 CCCN(CCC)c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
SMILES OpenEye OEToolkits 1.7.6 CCCN(CCC)c1c2c(ncn1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O
Canonical SMILES CACTVS 3.370 CCCN(CCC)c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCN(CCC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O

IUPAC InChI

InChI=1S/C16H24N5O6P/c1-3-5-20(6-4-2)14-11-15(18-8-17-14)21(9-19-11)16-12(22)13-10(26-16)7-25-28(23,24)27-13/h8-10,12-13,16,22H,3-7H2,1-2H3,(H,23,24)/t10-,12-,13-,16-/m1/s1

IUPAC InChI key

QNRWJSITNIAJDB-XNIJJKJLSA-N
1OR

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-12

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned