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BioLiP

PDB CCD ID: 76Z
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O
CACTVS 3.385CC(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: CHEMBL3692359
ZINC: ZINC000205786858
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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