BioLiP

PDB

BioLiP

PDB CCD ID:

W6Q

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O2

InChI:

InChI=1S/C13H20N2O2/c1-8-4-5-9(2)11(6-8)7-15-13(17)12(16)10(3)14/h4-6,10,12,16H,7,14H2,1-3H3,(H,15,17)/t10-,12+/m0/s1

InChIKey:

VHLSQFGLCXFUNO-CMPLNLGQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(c(c1)CNC(=O)[C@@H]([C@H](C)N)O)C
OpenEye OEToolkits 2.0.6	Cc1ccc(c(c1)CNC(=O)C(C(C)N)O)C
CACTVS 3.385	C[CH](N)[CH](O)C(=O)NCc1cc(C)ccc1C
CACTVS 3.385	C[C@H](N)[C@@H](O)C(=O)NCc1cc(C)ccc1C

Name:

(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide

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).