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BioLiP Library

PDB CCD ID: VYI
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F2 N2 O3 S
InChI: InChI=1S/C21H18F2N2O3S/c22-15-8-10-16(11-9-15)29(26,27)25-12-13-28-21-7-3-6-19(17(21)14-25)24-20-5-2-1-4-18(20)23/h1-11,24H,12-14H2
InChIKey: HCJWPYDAKXNGHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccccc4F)c3C2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2cccc3c2CN(CCO3)S(=O)(=O)c4ccc(cc4)F)F
Name:N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE
ChEMBL: CHEMBL4544537
ZINC: ZINC000263620497
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)(download the PDF file).
  • 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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