BioLiP

PDB

BioLiP

PDB CCD ID:

Y60

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl N O

InChI:

InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1

InChIKey:

SNPPWIUOZRMYNY-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1
CACTVS 3.385	C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C

Name:

(2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one

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).