SEQ2FUN

BioLiP

PDB CCD ID: YW9
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N3
InChI: InChI=1S/C11H13N3/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11/h3-7H,12H2,1-2H3
InChIKey: BKLODFMZXGBJAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)n(n1)c2ccc(N)cc2
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2ccc(cc2)N)C
ACDLabs 12.01Nc1ccc(cc1)n1nc(C)cc1C
Name:4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
ZINC: ZINC000000109965
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).