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BioLiP

PDB CCD ID: A1IPK
Number of entries in BioLiP: 2
Chemical formula: C26 H34 N2 O5
InChI: InChI=1S/C26H34N2O5/c1-5-24(29)22(15-19-10-7-6-8-11-19)28-26(31)23(14-18(2)3)27-25(30)17-33-21-13-9-12-20(16-21)32-4/h6-13,16,18,22-23H,5,14-15,17H2,1-4H3,(H,27,30)(H,28,31)/t22-,23-/m0/s1
InChIKey: SKKDMKCPTJKHEB-GOTSBHOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)COc2cccc(c2)OC
CACTVS 3.385CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc2cccc(OC)c2
OpenEye OEToolkits 2.0.7CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc2cccc(c2)OC
CACTVS 3.385CCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)COc2cccc(OC)c2
Name:(2S)-2-[2-(3-methoxyphenoxy)ethanoylamino]-4-methyl-N-[(2S)-3-oxidanylidene-1-phenyl-pentan-2-yl]pentanamide
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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