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BioLiP Library

PDB CCD ID: 811
Number of entries in BioLiP: 1
Chemical formula: C28 H22 Cl3 N3 O5
InChI: InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
InChIKey: KZSKGLFYQAYZCO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc(c(c4)Cl)C5(CN(C5)c6cc(ccn6)C(=O)O)O)Cl
Name:2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid;
Cilofexor
ChEMBL: CHEMBL4297613
DrugBank: DB15168
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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