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BioLiP

PDB CCD ID: AGW
Number of entries in BioLiP: 1
Chemical formula: C24 H35 O19 P
InChI: InChI=1S/C24H35O19P/c25-6-12-15(30)16(31)17(32)23(38-12)41-24(9-27)20(39-21(33)10-4-2-1-3-5-10)18(13(7-26)40-24)42-44(35,36)43-19-14(29)11(28)8-37-22(19)34/h1-5,11-20,22-23,25-32,34H,6-9H2,(H,35,36)/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,22+,23+,24-/m0/s1
InChIKey: LMASXRQPXQBKBC-GJRQBPJOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)OP(=O)(O)OC4C(C(COC4O)O)O
CACTVS 3.385OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[P](O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[CH]2OC(=O)c4ccccc4)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3O)[C@@H]2OC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)CO)OP(=O)(O)O[C@@H]4[C@H]([C@H](CO[C@H]4O)O)O
ACDLabs 12.01O=C(OC3C(OC1OC(CO)C(O)C(O)C1O)(OC(CO)C3OP(=O)(OC2C(O)C(O)COC2O)O)CO)c4ccccc4
Name:
ZINC: ZINC000263620711
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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