BioLiP

PDB

BioLiP

PDB CCD ID:

0AB

Number of entries in BioLiP:

Chemical formula:

C6 H9 N O2

InChI:

InChI=1S/C6H9NO2/c1-4-2-3-9-6(8)5(4)7/h2-5H,7H2,1H3/t4-,5-/m0/s1

InChIKey:

SBDJAXOULWQEQY-WHFBIAKZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1C=COC(=O)C1N
CACTVS 3.341 OpenEye OEToolkits 1.5.0	C[C@H]1C=COC(=O)[C@H]1N
CACTVS 3.341	C[CH]1C=COC(=O)[CH]1N
ACDLabs 10.04	O=C1OC=CC(C)C1N

Name:

(3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one

ZINC:

ZINC000058632658

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).