BioLiP

PDB

BioLiP

PDB CCD ID:

KBV

Number of entries in BioLiP:

Chemical formula:

C14 H21 N O2

InChI:

InChI=1S/C14H21NO2/c1-14(2,3)11-6-4-10(5-7-11)8-12(15)9-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)/t12-/m1/s1

InChIKey:

KDMFJTJDCJZSGE-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(Cc1ccc(C(C)(C)C)cc1)CC(=O)O
CACTVS 3.385	CC(C)(C)c1ccc(C[CH](N)CC(O)=O)cc1
CACTVS 3.385	CC(C)(C)c1ccc(C[C@@H](N)CC(O)=O)cc1
OpenEye OEToolkits 2.0.6	CC(C)(C)c1ccc(cc1)CC(CC(=O)O)N
OpenEye OEToolkits 2.0.6	CC(C)(C)c1ccc(cc1)C[C@H](CC(=O)O)N

Name:

(3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid

ZINC:

ZINC000002504870

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).