BioLiP

PDB

BioLiP

PDB CCD ID:

B9R

Number of entries in BioLiP:

Chemical formula:

C17 H25 N3 O2

InChI:

InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1

InChIKey:

OQYFURUBPANIIX-BBRMVZONSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[CH](C(C)C)C(=O)N[CH](CO)Cc1c[nH]c2ccccc12
CACTVS 3.385	CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6	CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)NC
OpenEye OEToolkits 2.0.6	CC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)NC
ACDLabs 12.01	N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C

Name:

N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide

ZINC:

ZINC000014827217

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).