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BioLiP

PDB CCD ID: W91
Number of entries in BioLiP: 2
Chemical formula: C16 H16 Cl2 N2 O3
InChI: InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3
InChIKey: TUGBWRGTMLOFAX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl
CACTVS 3.341Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
ACDLabs 10.04Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
Name:5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE;
WIN56291
ChEMBL: CHEMBL143305
DrugBank: DB08728
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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