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BioLiP

PDB CCD ID: W59
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N2 O3
InChI: InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
InChIKey: PZDSRPCFNWOUFP-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H]1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(no3)C
OpenEye OEToolkits 1.5.0CCC1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(no3)C
CACTVS 3.341CC[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
CACTVS 3.341CC[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
ACDLabs 10.04N1=C(OCC1CC)c3ccc(OCCCCCCCc2onc(c2)C)cc3
Name:5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
COMPOUND III(S)
ChEMBL: CHEMBL24787
DrugBank: DB08725
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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