ChemComp-R7I: inosine diphosphate ribose

Basic information

• Entry: Database: PDB chemical components / ID: R7I
• Name: Name: inosine diphosphate ribose

Chemical information

Composition

Formula: C₁₅H₂₂N₄O₁₅P₂ / Number of atoms: 58 / Formula weight: 560.301 / Formal charge: 0

Others

6hoz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R7I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HOZ

History

Create component	Sep 20, 2018
Initial release	Nov 28, 2018

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Details

SMILES

• CACTVS 3.385: O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.6: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N=CNC2=O

SMILES CANONICAL

• CACTVS 3.385: O[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC=Nc34)[C@@H](O)[C@H]1O
• OpenEye OEToolkits 2.0.6: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N=CNC2=O

InChI

• InChI 1.03: InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

InChIKey

• InChI 1.03: GKBLKKRZILWFNP-ZQSHOCFMSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

PDB entries

Showing all 1 items

PDB-6hoz:
ADP-ribosylserine hydrolase ARH3 of Latimeria chalumnae in complex with inosine diphosphate ribose (IDPr)