SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O3

InChI:

InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)

InChIKey:

CMHKURIYUXPNNR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O
CACTVS 3.385	CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O

Name:

10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

ChEMBL:

ZINC:

ZINC000205786858

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).