SEQ2FUN

BioLiP

PDB CCD ID: 49G
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3
InChI: InChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3
InChIKey: KFUQJDBRNAORPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ccc(CNCCc2ccccc2)n1
OpenEye OEToolkits 1.9.2Cn1ccc(n1)CNCCc2ccccc2
ACDLabs 12.01n1c(ccn1C)CNCCc2ccccc2
Name:N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine
ChEMBL: CHEMBL3402234
ZINC: ZINC000002536461
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).