SEQ2FUN

BioLiP

PDB CCD ID: A1CIX
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl N3 O
InChI: InChI=1S/C17H16ClN3O/c18-14-4-2-5-16(10-14)21-8-7-15(20-21)12-19-11-13-3-1-6-17(22)9-13/h1-10,19,22H,11-12H2
InChIKey: XIDYSLQGCOJZCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Oc1cccc(c1)CNCc1ccn(n1)c1cc(Cl)ccc1
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)O)CNCc2ccn(n2)c3cccc(c3)Cl
CACTVS 3.385Oc1cccc(CNCc2ccn(n2)c3cccc(Cl)c3)c1
Name:3-[({[(1P)-1-(3-chlorophenyl)-1H-pyrazol-3-yl]methyl}amino)methyl]phenol
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).