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BioLiP

PDB CCD ID: 8CR
Number of entries in BioLiP: 1
Chemical formula: C21 H21 Cl N2 O5
InChI: InChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27)
InChIKey: DXGLAMIYOFRRGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)c2c(NC(=O)C(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]-2,2-dimethyl-propanamide
ChEMBL: CHEMBL3342585
ZINC: ZINC000299831525
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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