BioLiP

PDB

BioLiP

PDB CCD ID:

9AL

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O2

InChI:

InChI=1S/C13H20N2O2/c1-3-11(10-7-5-4-6-8-10)15-13(17)12(16)9(2)14/h4-9,11-12,16H,3,14H2,1-2H3,(H,15,17)/t9-,11+,12-/m0/s1

InChIKey:

XIUYRYRUMOABLH-WCQGTBRESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCC(c1ccccc1)NC(=O)C(C(C)N)O
CACTVS 3.370	CC[CH](NC(=O)[CH](O)[CH](C)N)c1ccccc1
ACDLabs 12.01	O=C(NC(c1ccccc1)CC)C(O)C(N)C
OpenEye OEToolkits 1.7.6	CC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](C)N)O
CACTVS 3.370	CC[C@@H](NC(=O)[C@@H](O)[C@H](C)N)c1ccccc1

Name:

(2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butanamide

ZINC:

ZINC000098208616

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).