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BioLiP

PDB CCD ID: JYS
Number of entries in BioLiP: 2
Chemical formula: C21 H17 Br F N3 O3
InChI: InChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2
InChIKey: FHPUNKHJTFLQMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(c2c(c1F)ncc2C(=O)C(N3CCN(CC3)C(=O)c4ccccc4)=O)Br
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(ccc4F)Br
CACTVS 3.385Fc1ccc(Br)c2c1[nH]cc2C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4
Name:1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
ChEMBL: CHEMBL524048
ZINC: ZINC000003591429
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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