SEQ2FUN

BioLiP

PDB CCD ID: XH6
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N2 O
InChI: InChI=1S/C18H19ClN2O/c1-11(2)14-9-15(19)12(3)8-18(14)22-10-17-13-6-4-5-7-16(13)20-21-17/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKey: HBOLFNCNYFBJGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)C(C)C)OCc2c3ccccc3[nH]n2
CACTVS 3.385CC(C)c1cc(Cl)c(C)cc1OCc2n[nH]c3ccccc23
ACDLabs 12.01CC(C)c1cc(Cl)c(C)cc1OCc1n[NH]c2ccccc21
Name:3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-indazole
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).