BioLiP

PDB

BioLiP

PDB CCD ID:

9DZ

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O

InChI:

InChI=1S/C13H20N2O/c1-9-6-10(2)8-11(7-9)4-3-5-12(14)13(15)16/h6-8,12H,3-5,14H2,1-2H3,(H2,15,16)/t12-/m0/s1

InChIKey:

IJXWDSBVULACAL-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)cc(CCC[C@H](N)C(N)=O)c1
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1)CCC[C@@H](C(=O)N)N)C
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1)CCCC(C(=O)N)N)C
CACTVS 3.385	Cc1cc(C)cc(CCC[CH](N)C(N)=O)c1

Name:

(2~{S})-2-azanyl-5-(3,5-dimethylphenyl)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).