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BioLiP

PDB CCD ID: CXX
Number of entries in BioLiP: 5
Chemical formula: C19 H23 Cl N2
InChI: InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
ACDLabs 10.04Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
Name:3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
ChEMBL: CHEMBL415
DrugBank: DB01242
ZINC: ZINC000000020248
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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