BioLiP

PDB

BioLiP

PDB CCD ID:

O9N

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O2

InChI:

InChI=1S/C12H18N2O2/c1-16-12(15)11(14)8-10(13)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8,13-14H2,1H3/t10-,11-/m0/s1

InChIKey:

GXDWYXRQHBMHOS-QWRGUYRKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)[C@H](C[C@H](Cc1ccccc1)N)N
OpenEye OEToolkits 2.0.7	COC(=O)C(CC(Cc1ccccc1)N)N
CACTVS 3.385	COC(=O)[CH](N)C[CH](N)Cc1ccccc1
CACTVS 3.385	COC(=O)[C@@H](N)C[C@@H](N)Cc1ccccc1

Name:

methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate

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).