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BioLiP

PDB CCD ID: 57I
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N O10
InChI: InChI=1S/C22H23NO10/c1-12-7-9-13(10-8-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-5-3-4-6-15(14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
InChIKey: CFXAQLIZQHBOAM-NOYKIMNZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccccc3[N+](=O)[O-])OC)CO)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccccc3[N+](=O)[O-])OC)CO)O
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccccc3[N+]([O-])=O
ACDLabs 12.01COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O
CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccccc3[N+]([O-])=O
Name:methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
ChEMBL: CHEMBL5175908
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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