BioLiP

PDB

BioLiP

PDB CCD ID:

A1BEO

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O3

InChI:

InChI=1S/C15H23NO3/c1-3-11(4-2)15(18)19-13-7-5-6-12(10-13)14(17)8-9-16/h5-7,10-11,14,17H,3-4,8-9,16H2,1-2H3

InChIKey:

LERLIJBLOOAQOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Oc1cc(ccc1)C(O)CCN)C(CC)CC
OpenEye OEToolkits 3.1.0.0	CCC(CC)C(=O)Oc1cccc(c1)C(CCN)O
CACTVS 3.385	CCC(CC)C(=O)Oc1cccc(c1)[C@H](O)CCN
OpenEye OEToolkits 3.1.0.0	CCC(CC)C(=O)Oc1cccc(c1)[C@@H](CCN)O
CACTVS 3.385	CCC(CC)C(=O)Oc1cccc(c1)[CH](O)CCN

Name:

3-[(1R)-3-amino-1-hydroxypropyl]phenyl 2-ethylbutanoate

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).