ChemComp-YO7: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-di...

Basic information

• Entry: Database: PDB chemical components / ID: YO7
• Name: Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl dihydrogen diphosphate (non-preferred name)

Chemical information

Composition

Formula: C₁₇H₂₇N₅O₁₇P₂ / Number of atoms: 68 / Formula weight: 635.367 / Formal charge: 0

Others

7m15

Type: non-polymer / PDB classification: HETAIN / Three letter code: YO7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M15

History

Create component	Mar 16, 2021
Initial release	Mar 24, 2021

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Details

SMILES

• ACDLabs 12.01: NC1=Nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OC3OC(C(O)C(O)C3O)C(O)CO)C(O)C2O)C(=O)N1
• CACTVS 3.385: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
• OpenEye OEToolkits 2.0.7: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N=C(NC2=O)N

SMILES CANONICAL

• CACTVS 3.385: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
• OpenEye OEToolkits 2.0.7: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)O)N=C(NC2=O)N

InChI

• InChI 1.03: InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5-,7-,8-,9-,10-,11+,12+,15-,16-/m1/s1

InChIKey

• InChI 1.03: HRUXIQZFNLQZQA-GVGRRHNDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl dihydrogen diphosphate (non-preferred name)
• OpenEye OEToolkits 2.0.7: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate

PDB entries

Showing all 1 items

PDB-7m15:
crystal structure of cj1430 in the presence of GDP-D-glycero-L-gluco-heptose, a GDP-D-glycero-4-keto-D-lyxo-heptose-3,5-epimerase from campylobacter jejuni