SEQ2FUN

BioLiP

PDB CCD ID: 6AX
Number of entries in BioLiP: 1
Chemical formula: C9 H8 Cl N3 O
InChI: InChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
InChIKey: CSYAPQQQRVPGKN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1oc(Cc2ccc(Cl)cc2)nn1
OpenEye OEToolkits 2.0.4c1cc(ccc1Cc2nnc(o2)N)Cl
ACDLabs 12.01c2(Cl)ccc(Cc1nnc(N)o1)cc2
Name:5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
ZINC: ZINC000008655121
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).