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BioLiP

PDB CCD ID: TP0
Number of entries in BioLiP: 4
Chemical formula: C20 H23 N
InChI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)CCC=C1c2ccccc2CCc3ccccc13
ACDLabs 12.01c3cc2c(/C(c1c(cccc1)CC2)=C/CCN(C)C)cc3
OpenEye OEToolkits 1.7.0CN(C)CCC=C1c2ccccc2CCc3c1cccc3
Name:Amitriptyline;
3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine
ChEMBL: CHEMBL629
DrugBank: DB00321
ZINC: ZINC000000968257
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)(download the PDF file).
  • 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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