BioLiP

PDB

BioLiP

PDB CCD ID:

1WT

Number of entries in BioLiP:

Chemical formula:

C25 H24 N5 O3

InChI:

InChI=1S/C25H24N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16,32H,3,11,14H2,1-2H3

InChIKey:

PQGWYSJEHPHRGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5ccccc45)cnc13
OpenEye OEToolkits 1.7.6	CCN1c2c(cccn2)N(C(=O)c3c1ncc(c3)CCOC4=CC=[N](c5c4cccc5)O)C

Name:

11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-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).