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BioLiP

PDB CCD ID: 8CO
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N2 O5
InChI: InChI=1S/C20H19ClN2O5/c1-10(2)19(26)22-20-17(11-4-6-12(27-3)7-5-11)18(23-28-20)13-8-14(21)16(25)9-15(13)24/h4-10,24-25H,1-3H3,(H,22,26)
InChIKey: QKMQJLLMNRRTJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)c2c(NC(=O)C(C)C)onc2c3cc(Cl)c(O)cc3O
Name:N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide
ChEMBL: CHEMBL3342584
ZINC: ZINC000299837344
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).
  • 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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