BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQZ

Number of entries in BioLiP:

Chemical formula:

C13 H12 O2

InChI:

InChI=1S/C13H12O2/c1-4-11-5-7-12(8-6-11)9-10(2)13(14)15-3/h1,5-9H,2-3H3/b10-9-

InChIKey:

QXZSLVGPGBSCGY-KTKRTIGZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C(C)=Cc1ccc(cc1)C#C
OpenEye OEToolkits 2.0.7	CC(=Cc1ccc(cc1)C#C)C(=O)OC
OpenEye OEToolkits 2.0.7	C/C(=C/c1ccc(cc1)C#C)/C(=O)OC
CACTVS 3.385	COC(=O)\C(C)=C/c1ccc(cc1)C#C

Name:

methyl (~{Z})-3-(4-ethynylphenyl)-2-methyl-prop-2-enoate

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).