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BioLiP

PDB CCD ID: CXQ
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4
CACTVS 3.385CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4
CACTVS 3.385CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.6CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4
Name:benztropine
ChEMBL: CHEMBL1201203
DrugBank: DB00245
ZINC: ZINC000100036536
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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