BioLiP

PDB

BioLiP

PDB CCD ID:

O4Q

Number of entries in BioLiP:

Chemical formula:

C5 H7 Cl O2

InChI:

InChI=1S/C5H7ClO2/c1-4(3-6)2-5(7)8/h3H,2H2,1H3,(H,7,8)/b4-3+

InChIKey:

YPLVUIMDZKTOMU-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C/C(=C\Cl)/CC(=O)O
CACTVS 3.385	CC(CC(O)=O)=CCl
CACTVS 3.385	CC(/CC(O)=O)=C\Cl
OpenEye OEToolkits 2.0.7	CC(=CCl)CC(=O)O

Name:

(~{E})-4-chloranyl-3-methyl-but-3-enal

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).