BioLiP

PDB

BioLiP

PDB CCD ID:

CXQ

Number of entries in BioLiP:

Chemical formula:

C21 H25 N O

InChI:

InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+

InChIKey:

GIJXKZJWITVLHI-PMOLBWCYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4
CACTVS 3.385	CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4
CACTVS 3.385	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.6	CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4

Name:

benztropine

ChEMBL:

CHEMBL1201203

DrugBank:

DB00245

ZINC:

ZINC000100036536

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).