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BioLiP

PDB CCD ID: 1CK
Number of entries in BioLiP: 1
Chemical formula: C11 H10 Br N3 O
InChI: InChI=1S/C11H10BrN3O/c1-7-6-10(15-14-7)13-11(16)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
InChIKey: PXLNCBTUYNESDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1[nH]nc(NC(=O)c2ccc(Br)cc2)c1
ACDLabs 12.01O=C(Nc1nnc(c1)C)c2ccc(Br)cc2
OpenEye OEToolkits 1.7.0Cc1cc(n[nH]1)NC(=O)c2ccc(cc2)Br
Name:4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide
ChEMBL: CHEMBL323594
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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