BioLiP

PDB

BioLiP

PDB CCD ID:

JDG

Number of entries in BioLiP:

Chemical formula:

C31 H49 N5 O2

InChI:

InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)

InChIKey:

CEYUGMZUIYBLTQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C
ACDLabs 12.01	C1N(CCC1)CCCOc5c(cc2c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)OC
OpenEye OEToolkits 2.0.6	CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5

Name:

2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine

ChEMBL:

CHEMBL4454542

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).