BioLiP

PDB

BioLiP

PDB CCD ID:

CXX

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
ACDLabs 10.04	Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C
OpenEye OEToolkits 1.5.0	CN(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, 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).