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BioLiP

PDB CCD ID: W54
Number of entries in BioLiP: 2
Chemical formula: C18 H20 Cl2 N2 O3
InChI: InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
InChIKey: JJDHAOLOHQTGMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl
CACTVS 3.341Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
Name:5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
WIN54954
ChEMBL: CHEMBL6594
DrugBank: DB08723
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).
  • 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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