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BioLiP

PDB CCD ID: W71
Number of entries in BioLiP: 7
Chemical formula: C20 H26 N2 O3
InChI: InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
InChIKey: FKLJPTJMIBLJAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3
ACDLabs 10.04N1=C(OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3
Name:5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
COMPOUND IV
ChEMBL: CHEMBL283639
DrugBank: DB08726
ZINC: ZINC000001530460
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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