BioLiP

PDB

BioLiP

PDB CCD ID:

DB0

Number of entries in BioLiP:

Chemical formula:

C19 H17 N O

InChI:

InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3

InChIKey:

QLMMOGWZCFQAPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3
OpenEye OEToolkits 1.5.0	C[N@](CC#C)CC1=Cc2ccccc2Oc3c1cccc3
CACTVS 3.341	CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13
ACDLabs 10.04	C#CCN(C)CC1=Cc3c(Oc2c1cccc2)cccc3

Name:

N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE

ChEMBL:

CHEMBL1232111

DrugBank:

DB12879

ZINC:

ZINC000033943510

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).