BioLiP

PDB

BioLiP

PDB CCD ID:

KEL

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	C[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(O)=O
ACDLabs 10.04	O=C(O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C
CACTVS 3.341	C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0	C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO
OpenEye OEToolkits 1.5.0	CC(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, Lydia 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).