BioLiP

PDB

BioLiP

PDB CCD ID:

A1I70

Number of entries in BioLiP:

Chemical formula:

C19 H19 N O5

InChI:

InChI=1S/C19H19NO5/c1-25-17-12-14(7-9-16(17)21)8-10-18(22)20-15(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,15,21H,11H2,1H3,(H,20,22)(H,23,24)/b10-8+/t15-/m0/s1

InChIKey:

LGXSIEAJQHZERP-HQPKTYMTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(O)=O)ccc1O
CACTVS 3.385	COc1cc(C=CC(=O)N[CH](Cc2ccccc2)C(O)=O)ccc1O
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C=CC(=O)NC(Cc2ccccc2)C(=O)O

Name:

(2~{S})-2-[[(~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]-3-phenyl-propanoic acid

ChEMBL:

CHEMBL4241964

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).