BioLiP

PDB

BioLiP

PDB CCD ID:

621

Number of entries in BioLiP:

Chemical formula:

C14 H25 N3 O6

InChI:

InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1

InChIKey:

XARLKHLSACMNTN-QWRGUYRKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO
OpenEye OEToolkits 1.7.0	CC(C)C[C@@H](C(=O)CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)C
CACTVS 3.370	CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)CO
OpenEye OEToolkits 1.7.0	CC(C)CC(C(=O)CO)NC(=O)C(CO)NC(=O)CNC(=O)C
CACTVS 3.370	CC(C)C[CH](NC(=O)[CH](CO)NC(=O)CNC(C)=O)C(=O)CO

Name:

N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide

ZINC:

ZINC000058627065

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).