BioLiP

PDB

BioLiP

PDB CCD ID:

0ML

Number of entries in BioLiP:

Chemical formula:

C11 H15 I N2 O2

InChI:

InChI=1S/C11H15IN2O2/c1-7(13)10(15)11(16)14-6-8-2-4-9(12)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)/t7-,10-/m0/s1

InChIKey:

RZRIEDDODBQONL-XVKPBYJWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[CH](N)[CH](O)C(=O)NCc1ccc(I)cc1
CACTVS 3.370	C[C@H](N)[C@H](O)C(=O)NCc1ccc(I)cc1
OpenEye OEToolkits 1.7.0	CC(C(C(=O)NCc1ccc(cc1)I)O)N
ACDLabs 12.01	Ic1ccc(cc1)CNC(=O)C(O)C(N)C
OpenEye OEToolkits 1.7.0	C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)N

Name:

(2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide

ZINC:

ZINC000098207834

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).