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BioLiP

PDB CCD ID: 5S6
Number of entries in BioLiP: 4
Chemical formula: C26 H29 N3 O4
InChI: InChI=1S/C26H29N3O4/c1-17-13-25(32-4)18(2)12-22(17)15-27-16-24(28-26(31)23-14-19(3)33-29-23)21-9-7-20(8-10-21)6-5-11-30/h7-10,12-14,24,27,30H,11,15-16H2,1-4H3,(H,28,31)/t24-/m1/s1
InChIKey: DNHSLHQHJBUNLI-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C
CACTVS 3.385COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNC[C@H](c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNCC(c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C
Name:~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
ZINC: ZINC000584905188
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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