SEQ2FUN

BioLiP

PDB CCD ID: 3W1
Number of entries in BioLiP: 3
Chemical formula: C11 H12 Cl N3
InChI: InChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2
InChIKey: XUAZPTUZVDPOEK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cn(nc1)Cc2ccc(cc2)CN
OpenEye OEToolkits 1.9.2c1cc(ccc1CN)Cn2cc(cn2)Cl
CACTVS 3.385NCc1ccc(Cn2cc(Cl)cn2)cc1
Name:1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine
ChEMBL: CHEMBL3581509
ZINC: ZINC000004344228
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).