BioLiP

PDB

BioLiP

PDB CCD ID:

E8F

Number of entries in BioLiP:

Chemical formula:

C16 H25 N3 O3

InChI:

InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1

InChIKey:

OPDKYCNMBLFHGN-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO
CACTVS 3.385	CC(C)C[C@H](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO

Name:

(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide

ChEMBL:

CHEMBL3765592

ZINC:

ZINC000653795267

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).