BioLiP

PDB

BioLiP

PDB CCD ID:

7TD

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O4

InChI:

InChI=1S/C16H21N3O4/c1-4-5-10-23-12-8-6-11(7-9-12)14(20)18-13(15(21)19-22)16(2,3)17/h6-9,13,22H,10,17H2,1-3H3,(H,18,20)(H,19,21)/t13-/m1/s1

InChIKey:

JPCUWLVKAJJSLN-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC#CCOc1ccc(cc1)C(=O)NC(C(=O)NO)C(C)(C)N
CACTVS 3.385	CC#CCOc1ccc(cc1)C(=O)N[CH](C(=O)NO)C(C)(C)N
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CC#CCOc1ccc(cc1)C(=O)N[C@H](C(=O)NO)C(C)(C)N
ACDLabs 12.01	C(C(NO)=O)(C(C)(C)N)NC(=O)c1ccc(OCC#CC)cc1

Name:

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(but-2-yn-1-yl)oxy]benzamide

ChEMBL:

CHEMBL4097399

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).