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BioLiP

PDB CCD ID: L59
Number of entries in BioLiP: 4
Chemical formula: C19 H18 N2 O4
InChI: InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1
InChIKey: SFYISUPIFOZKLQ-DYVFJYSZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO
ACDLabs 12.01O=C(NC(C(=O)NO)C(O)C)c2ccc(C#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO
Name:N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenylethynyl)benzamide
ZINC: ZINC000003818659
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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