SEQ2FUN

BioLiP

PDB CCD ID: KAT
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N5 O
InChI: InChI=1S/C13H15N5O/c19-13(18-7-6-14-15-18)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-7H,8-11H2
InChIKey: ILKSIXGCKDCMDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N1CCN(CC1)c2ccccc2)n3ccnn3
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
ACDLabs 12.01C1N(CCN(C1)C(n2ccnn2)=O)c3ccccc3
Name:(4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone
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).