SEQ2FUN

BioLiP

PDB CCD ID: W43
Number of entries in BioLiP: 1
Chemical formula: C21 H27 Cl N2 O3
InChI: InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1
InChIKey: WOJFAPUTPSWFLJ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=NC(CO3)C
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=N[C@H](CO3)C
CACTVS 3.341C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2
ACDLabs 10.04Clc3cc(C1=NC(C)CO1)ccc3OCCCCCCCc2onc(c2)C
CACTVS 3.341C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2
Name:5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
COMPOUND II(R/S)
ChEMBL: CHEMBL167874
DrugBank: DB08722
ZINC: ZINC000001530453
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).