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BioLiP

PDB CCD ID: W33
Number of entries in BioLiP: 1
Chemical formula: C18 H21 Cl N2 O3
InChI: InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKey: FCSKOFQQCWLGMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCOc2ccc(cc2Cl)C3=NCCO3
CACTVS 3.341Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1
ACDLabs 10.04Clc2c(OCCCCCc1onc(c1)C)ccc(c2)C3=NCCO3
Name:5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
COMPOUND VII
ChEMBL: CHEMBL6444
DrugBank: DB08719
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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