SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4

InChI:

InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3

InChIKey:

VQHITFFJBFOMBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4
ACDLabs 12.01	CN1CCN(CC1)C1=Nc2ccccc2Nc2ccccc12
CACTVS 3.385	CN1CCN(CC1)C2=Nc3ccccc3Nc4ccccc24

Name:

11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

ChEMBL:

ZINC:

ZINC000026377671

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).