BioLiP

PDB

BioLiP

PDB CCD ID:

B9O

Number of entries in BioLiP:

Chemical formula:

C17 H24 N2 O2 S

InChI:

InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1

InChIKey:

JVLQZVOPXODEAB-BBRMVZONSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)C(C(=O)NC(Cc1csc2c1cccc2)CO)NC
CACTVS 3.385	CN[CH](C(C)C)C(=O)N[CH](CO)Cc1csc2ccccc12
CACTVS 3.385	CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1csc2ccccc12
ACDLabs 12.01	N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C
OpenEye OEToolkits 2.0.6	CC(C)[C@@H](C(=O)N[C@@H](Cc1csc2c1cccc2)CO)NC

Name:

N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide

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).