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BioLiP

PDB CCD ID: KEL
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N2 O5
InChI: InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C
CACTVS 3.341C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO
Name:N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine
ChEMBL: CHEMBL85320
DrugBank: DB08040
ZINC: ZINC000006020153
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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