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BioLiP

PDB CCD ID: H0Z
Number of entries in BioLiP: 4
Chemical formula: C20 H17 N O6
InChI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
InChIKey: IYGYMKDQCDOMRE-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45
OpenEye OEToolkits 2.0.6CN1CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3
CACTVS 3.385CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45
OpenEye OEToolkits 2.0.6CN1CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3
Name:bicuculline methochloride
ChEMBL: CHEMBL417990
DrugBank: DB11562
ZINC: ZINC000019899011
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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