SEQ2FUN

BioLiP

PDB CCD ID: W84
Number of entries in BioLiP: 4
Chemical formula: C21 H28 N2 O3
InChI: InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m0/s1
InChIKey: NEAZMARKCJKUMF-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO3)C
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@H](CO3)C
CACTVS 3.341C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
ACDLabs 10.04N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3
Name:5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
WIN I(S);
WIN 52084 (S)
ChEMBL: CHEMBL167672
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).