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BioLiP

PDB CCD ID: W56
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N2 O3
InChI: InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1
InChIKey: UXIYKMARWUSIKU-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)C
CACTVS 3.341C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2
CACTVS 3.341C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2
Name:5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
COMPOUND V(S)
ChEMBL: CHEMBL165024
DrugBank: DB08724
ZINC: ZINC000001530456
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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