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BioLiP

PDB CCD ID: FAZ
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Cl N2 O3 S
InChI: InChI=1S/C22H19ClN2O3S/c1-13(26)24-15-7-8-16-19(12-15)28-10-9-14-11-20(29-21(14)16)22(27)25(2)18-6-4-3-5-17(18)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,26)
InChIKey: RTUHEKLMDKJAQG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccccc1N(C(=O)c3sc2c4ccc(NC(=O)C)cc4OCCc2c3)C
CACTVS 3.370CN(C(=O)c1sc2c(CCOc3cc(NC(C)=O)ccc23)c1)c4ccccc4Cl
OpenEye OEToolkits 1.7.0CC(=O)Nc1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C)c4ccccc4Cl
Name:8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
ChEMBL: CHEMBL1796273
ZINC: ZINC000072175025
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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