SEQ2FUN

BioLiP

PDB CCD ID: L15
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N3
InChI: InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)
InChIKey: ILTOXASLQDKYJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n2c(c(c1ccc(cc1)CCN)cn2)C
CACTVS 3.341Cc1n[nH]cc1c2ccc(CCN)cc2
OpenEye OEToolkits 1.5.0Cc1c(c[nH]n1)c2ccc(cc2)CCN
Name:2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
ChEMBL: CHEMBL228224
DrugBank: DB08070
ZINC: ZINC000016052554
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).