BioLiP

PDB

BioLiP

PDB CCD ID:

L4U

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O

InChI:

InChI=1S/C13H20N2O/c1-9(2)11(4)7-13(16)15-12-8-14-6-5-10(12)3/h5-6,8-9,11H,7H2,1-4H3,(H,15,16)/t11-/m0/s1

InChIKey:

PPQIRWKGFHIKDH-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cnccc1C)CC(C)C(C)C
CACTVS 3.385	CC(C)[CH](C)CC(=O)Nc1cnccc1C
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C[C@H](C)C(C)C
CACTVS 3.385	CC(C)[C@@H](C)CC(=O)Nc1cnccc1C
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)CC(C)C(C)C

Name:

(3S)-3,4-dimethyl-N-(4-methylpyridin-3-yl)pentanamide

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).