BioLiP

PDB

BioLiP

PDB CCD ID:

TKT

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 10.04	O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4
OpenEye OEToolkits 1.6.1	CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccc4
OpenEye OEToolkits 1.6.1	CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccc4
CACTVS 3.352	CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ccccc34
CACTVS 3.352	CN1[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, Lydia 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).