SEQ2FUN

BioLiP

PDB CCD ID: W42
Number of entries in BioLiP: 1
Chemical formula: C21 H26 Cl2 N2 O6
InChI: InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
InChIKey: JLSNWEWWUSOSMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COCOCCO)Cl)C3=NCCO3
ACDLabs 10.04Clc3c(OCCCCCc1onc(c1)COCOCCO)c(Cl)cc(C2=NCCO2)c3
Name:5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE;
COMPOUND WIN VIII
ChEMBL: CHEMBL6448
DrugBank: DB08721
ZINC: ZINC000004097170
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).