SEQ2FUN

BioLiP

PDB CCD ID: 8SS
Number of entries in BioLiP: 1
Chemical formula: C9 H8 Br N3
InChI: InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)
InChIKey: ABKUXQSVMWMABM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2cc(c1ccc(cc1)Br)c(N)n2
CACTVS 3.385Nc1n[nH]cc1c2ccc(Br)cc2
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c[nH]nc2N)Br
Name:4-(4-bromophenyl)-1H-pyrazol-3-amine
ZINC: ZINC000012404919
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).