BioLiP

PDB

BioLiP

PDB CCD ID:

DEO

Number of entries in BioLiP:

Chemical formula:

C28 H25 N O6

InChI:

InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1

InChIKey:

AQYSXARQCHHHLK-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O
CACTVS 3.341	CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(O)=O
ACDLabs 10.04	O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC(C(=O)O)CCN4C(=O)c3ccccc3C4=O
OpenEye OEToolkits 1.5.0	CCOc1ccc(cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)O
CACTVS 3.341	CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O

Name:

2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID

DrugBank:

DB04405

ZINC:

ZINC000000602705

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).