BioLiP

PDB

BioLiP

PDB CCD ID:

QCN

Number of entries in BioLiP:

Chemical formula:

C13 H19 N O3

InChI:

InChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1

InChIKey:

OPICDRDJURXPOL-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(ccc1O)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(ccc1O)C[C@@H](C(=O)O)N
CACTVS 3.385	CC(C)(C)c1cc(C[CH](N)C(O)=O)ccc1O
CACTVS 3.385	CC(C)(C)c1cc(C[C@H](N)C(O)=O)ccc1O

Name:

(2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal

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).