BioLiP

PDB

BioLiP

PDB CCD ID:

A1LWU

Number of entries in BioLiP:

Chemical formula:

C26 H23 N3 O5

InChI:

InChI=1S/C26H23N3O5/c1-15-18(25(33)24-20(30)4-3-5-21(24)31)10-11-19-23(15)26(34)29(14-22(32)28(19)2)13-17-8-6-16(12-27)7-9-17/h6-11,30H,3-5,13-14H2,1-2H3

InChIKey:

UFOLPYYCKLLBGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)CN(Cc2ccc(cc2)C#N)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C#N)C(=O)C4=C(CCCC4=O)O

Name:

4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile

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).