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BioLiP

PDB CCD ID: 9N8
Number of entries in BioLiP: 1
Chemical formula: C17 H11 Br F N3 O2
InChI: InChI=1S/C17H11BrFN3O2/c18-12-4-1-5-13(19)15(12)16(23)10-7-14(21-8-10)17(24)22-11-3-2-6-20-9-11/h1-9,21H,(H,22,24)
InChIKey: ATKCERYALDNMPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cccc(Br)c1C(=O)c2c[nH]c(c2)C(=O)Nc3cccnc3
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Br)C(=O)c2cc([nH]c2)C(=O)Nc3cccnc3)F
Name:4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide
ChEMBL: CHEMBL4436895
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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