BioLiP

PDB

BioLiP

PDB CCD ID:

ISS

Number of entries in BioLiP:

Chemical formula:

C7 H11 N O3

InChI:

InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+

InChIKey:

WWFGWBHKRFILGQ-HNQUOIGGSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(CN/C=C/C=O)CCO
OpenEye OEToolkits 1.5.0	C(CO)C(=O)CN\C=C\C=O
CACTVS 3.341	OCCC(=O)CNC=CC=O
OpenEye OEToolkits 1.5.0	C(CO)C(=O)CNC=CC=O
CACTVS 3.341	OCCC(=O)CN/C=C/C=O

Name:

(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal

ZINC:

ZINC000005828738

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).