BioLiP

PDB

BioLiP

PDB CCD ID:

G9I

Number of entries in BioLiP:

Chemical formula:

C23 H26 N4 O

InChI:

InChI=1S/C23H26N4O/c28-23-19-4-3-5-20-22(19)27(15-12-24-23)21(25-20)11-10-17-6-8-18(9-7-17)16-26-13-1-2-14-26/h3-9H,1-2,10-16H2,(H,24,28)

InChIKey:

FBCLRDYKHNGUET-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc2c3c(c1)nc(n3CCNC2=O)CCc4ccc(cc4)CN5CCCC5
CACTVS 3.352	O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc5cccc1c25

Name:

2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one

ZINC:

ZINC000013858443

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).