BioLiP

PDB

BioLiP

PDB CCD ID:

Y12

Number of entries in BioLiP:

Chemical formula:

C21 H21 N O5

InChI:

InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+

InChIKey:

GARHCDOTUULBOQ-PKNBQFBNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C)=O
ACDLabs 10.04	O=C(Oc1cc(ccc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2)C
OpenEye OEToolkits 1.5.0	CC(=O)Oc1ccc(cc1OC(=O)C)C=CC(=O)NCCc2ccccc2
CACTVS 3.341	CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O
OpenEye OEToolkits 1.5.0	CC(=O)Oc1ccc(cc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2

Name:

4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE

DrugBank:

DB08753

ZINC:

ZINC000016051983

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).