SEQ2FUN

BioLiP

PDB CCD ID: 6AV
Number of entries in BioLiP: 1
Chemical formula: C9 H8 Cl N3
InChI: InChI=1S/C9H8ClN3/c10-7-1-2-9(8(11)5-7)13-4-3-12-6-13/h1-6H,11H2
InChIKey: NXMIFEKRFFTKOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2(c1ccc(Cl)cc1N)ccnc2
OpenEye OEToolkits 2.0.4c1cc(c(cc1Cl)N)n2ccnc2
CACTVS 3.385Nc1cc(Cl)ccc1n2ccnc2
Name:5-chloro-2-(1H-imidazol-1-yl)aniline
ZINC: ZINC000012357649
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).