SEQ2FUN

BioLiP

PDB CCD ID: A1AYO
Number of entries in BioLiP: 2
Chemical formula: C9 H7 Cl2 N3
InChI: InChI=1S/C9H7Cl2N3/c10-8-9(11)14(5-13-8)7-3-1-6(12)2-4-7/h1-5H,12H2
InChIKey: BPNGSEJDRLWEPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1)n2cnc(Cl)c2Cl
ACDLabs 12.01Nc1ccc(cc1)n1cnc(Cl)c1Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1N)n2cnc(c2Cl)Cl
Name:4-(4,5-dichloro-1H-imidazol-1-yl)aniline
ChEMBL: CHEMBL4452239
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).