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BioLiP

PDB CCD ID: IFW
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N6 O5
InChI: InChI=1S/C20H28N6O5/c1-13(2)10-16(20(29)24-30)19(28)21-8-9-26-11-15(23-25-26)12-31-18-7-5-4-6-17(18)22-14(3)27/h4-7,11,13,16,30H,8-10,12H2,1-3H3,(H,21,28)(H,22,27)(H,24,29)/t16-/m1/s1
InChIKey: OJABORXYWINGBT-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NCCn1cc(nn1)COc2ccccc2NC(=O)C)C(=O)NO
CACTVS 3.385CC(C)C[CH](C(=O)NO)C(=O)NCCn1cc(COc2ccccc2NC(C)=O)nn1
CACTVS 3.385CC(C)C[C@@H](C(=O)NO)C(=O)NCCn1cc(COc2ccccc2NC(C)=O)nn1
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)NCCn1cc(nn1)COc2ccccc2NC(=O)C)C(=O)NO
Name:(2~{R})-~{N}-[2-[4-[(2-acetamidophenoxy)methyl]-1,2,3-triazol-1-yl]ethyl]-2-(2-methylpropyl)-~{N}'-oxidanyl-propanediamide
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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