ChemComp-IR9: [(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) b...

Basic information

• Entry: Database: PDB chemical components / ID: IR9
• Name: Name: [(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]

Chemical information

Composition

Formula: C₆H₁₅NO₁₀P₂ / Number of atoms: 34 / Formula weight: 323.132 / Formal charge: 0

Others

5vjp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IR9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VJP

History

Create component	Apr 26, 2017
Initial release	Dec 27, 2017

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Details

SMILES

• ACDLabs 12.01: O=P(O)(OCC1C(C(C(N1)COP(O)(O)=O)O)O)O
• CACTVS 3.385: O[CH]1[CH](O)[CH](CO[P](O)(O)=O)N[CH]1CO[P](O)(O)=O
• OpenEye OEToolkits 2.0.6: C(C1C(C(C(N1)COP(=O)(O)O)O)O)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)N[C@H]1CO[P](O)(O)=O
• OpenEye OEToolkits 2.0.6: C([C@H]1[C@H]([C@H]([C@@H](N1)COP(=O)(O)O)O)O)OP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m0/s1

InChIKey

• InChI 1.03: JDMJAXIARMVOFV-OMMKOOBNSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
• OpenEye OEToolkits 2.0.6: [(2~{S},3~{R},4~{S},5~{S})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-5vjp:
Crystal Structure of Adenine Phosphoribosyltransferase from Saccharomyces cerevisiae Complexed with L-2,5-Dideoxy-2,5-Imino-Altritol 1,6-Bisphosphate (L-DIAB) and Adenine