SEQ2FUN

BioLiP

PDB CCD ID: KZS
Number of entries in BioLiP: 4
Chemical formula: C20 H38 N4 O2
InChI: InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23)
InChIKey: SPEGERVLTUWZPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC
OpenEye OEToolkits 2.0.7CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)COCC
ACDLabs 12.01CCOCC1(CCC(CC1)c2nncc2CN(C)CCNC)COCC
Name:N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine;
GSK3368715
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).