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BioLiP

PDB CCD ID: TKT
Number of entries in BioLiP: 18
Chemical formula: C17 H20 N2 O2
InChI: InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4
OpenEye OEToolkits 1.6.1CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccc4
OpenEye OEToolkits 1.6.1CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccc4
CACTVS 3.352CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ccccc34
CACTVS 3.352CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ccccc34
Name:(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE;
TROPISETRON
ChEMBL: CHEMBL56564
DrugBank: DB11699
ZINC: ZINC000100019233
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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