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BioLiP

PDB CCD ID: 59O
Number of entries in BioLiP: 2
Chemical formula: C22 H22 Cl N O10
InChI: InChI=1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
InChIKey: FSBFERQGFVBNEJ-NOYKIMNZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(Cl)cc3[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)c3ccc(Cl)cc3[N+]([O-])=O
ACDLabs 12.01COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccc(cc3[N+](=O)[O-])Cl)OC)CO)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3[N+](=O)[O-])Cl)OC)CO)O
Name:methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
ChEMBL: CHEMBL5195652
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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