BioLiP

PDB

BioLiP

PDB CCD ID:

YD6

Number of entries in BioLiP:

Chemical formula:

C23 H15 Br N2 O

InChI:

InChI=1S/C23H15BrN2O/c24-17-11-9-15(10-12-17)13-20-18-6-2-1-5-16(18)14-26-21-8-4-3-7-19(21)23(27)25-22(20)26/h1-13H,14H2

InChIKey:

YOBIROAOYCJPIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1ccc(cc1)/C=C1/C2=NC(=O)c3ccccc3N2Cc2ccccc12
OpenEye OEToolkits 2.0.7	c1ccc\2c(c1)CN3c4ccccc4C(=O)N=C3/C2=C/c5ccc(cc5)Br
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CN3c4ccccc4C(=O)N=C3C2=Cc5ccc(cc5)Br
CACTVS 3.385	Brc1ccc(cc1)C=C2c3ccccc3CN4c5ccccc5C(=O)N=C24
CACTVS 3.385	Brc1ccc(cc1)\C=C2/c3ccccc3CN4c5ccccc5C(=O)N=C24

Name:

(7E,13S)-7-[(4-bromophenyl)methylidene]-7,12-dihydro-5H-isoquinolino[2,3-a]quinazolin-5-one

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).