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BioLiP

PDB CCD ID: 5S5
Number of entries in BioLiP: 4
Chemical formula: C23 H27 N3 O3
InChI: InChI=1S/C23H27N3O3/c1-15-11-22(28-4)16(2)10-19(15)13-24-14-21(18-8-6-5-7-9-18)25-23(27)20-12-17(3)29-26-20/h5-12,21,24H,13-14H2,1-4H3,(H,25,27)/t21-/m1/s1
InChIKey: JWARISOWNKYPRB-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNC[C@H](c2ccccc2)NC(=O)c3cc(on3)C
CACTVS 3.385COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)cc1C
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNCC(c2ccccc2)NC(=O)c3cc(on3)C
CACTVS 3.385COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccccc3)cc1C
Name:~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide
ChEMBL: CHEMBL3798254
ZINC: ZINC000584905249
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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