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BioLiP

PDB CCD ID: UHF
Number of entries in BioLiP: 1
Chemical formula: C19 H30 N4 O4
InChI: InChI=1S/C19H30N4O4/c1-5-6-7-15(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-9-8-14(4)10-20-16/h8-10,12-13,15,17,27H,5-7,11H2,1-4H3,(H2,20,21,22,26)/t15-,17+/m1/s1
InChIKey: AMPUUHFRILVRDV-WBVHZDCISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCC(CN(C=O)O)C(=O)C(C(C)C)NC(=O)Nc1ccc(cn1)C
ACDLabs 12.01O=C(Nc1ncc(cc1)C)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C
CACTVS 3.370CCCC[CH](CN(O)C=O)C(=O)[CH](NC(=O)Nc1ccc(C)cn1)C(C)C
OpenEye OEToolkits 1.7.2CCCC[C@H](CN(C=O)O)C(=O)[C@H](C(C)C)NC(=O)Nc1ccc(cn1)C
CACTVS 3.370CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccc(C)cn1)C(C)C
Name:N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)ureido)-3-oxohexyl)-N-hydroxyformamide
ZINC: ZINC000034886883
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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