BioLiP

PDB

BioLiP

PDB CCD ID:

5EH

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O

InChI:

InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

InChIKey:

ODQWQRRAPPTVAG-GZTJUZNOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CN(C)CCC=C1c2ccccc2COc3c1cccc3
CACTVS 3.370	CN(C)CCC=C1c2ccccc2COc3ccccc13
ACDLabs 12.01	O3c1ccccc1/C(c2c(cccc2)C3)=C/CCN(C)C
CACTVS 3.370	CN(C)CC\C=C1/c2ccccc2COc3ccccc13
OpenEye OEToolkits 1.7.2	CN(C)CC/C=C/1\c2ccccc2COc3c1cccc3

Name:

(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine

ChEMBL:

CHEMBL860

ZINC:

ZINC000000001331

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).