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BioLiP

PDB CCD ID: TOD
Number of entries in BioLiP: 12
Chemical formula: C16 H22 N2 O6
InChI: InChI=1S/C16H22N2O6/c1-9(2)8-11(13(19)15(21)18-24)14(20)17-12(16(22)23)10-6-4-3-5-7-10/h3-7,9,11-13,19,24H,8H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t11-,12+,13+/m1/s1
InChIKey: FIVIXKOBUJPPEI-AGIUHOORSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](c1ccccc1)C(=O)O
CACTVS 3.385CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(O)=O)c1ccccc1
ACDLabs 12.01O=C(NO)C(O)C(C(=O)NC(C(=O)O)c1ccccc1)CC(C)C
CACTVS 3.385CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(O)=O)c1ccccc1
OpenEye OEToolkits 1.9.2CC(C)CC(C(C(=O)NO)O)C(=O)NC(c1ccccc1)C(=O)O
Name:(2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid
ZINC: ZINC000043202029
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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