BioLiP

PDB

BioLiP

PDB CCD ID:

Y1N

Number of entries in BioLiP:

Chemical formula:

C24 H24 N2 O4

InChI:

InChI=1S/C24H24N2O4/c1-24(2,23(27)28)30-22-12-8-18(9-13-22)16-17-29-21-14-10-20(11-15-21)26-25-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,27,28)/b26-25+

InChIKey:

HCISJKNVUOHNQX-OCEACIFDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)/N=N/c3ccccc3
ACDLabs 12.01	O=C(O)C(Oc1ccc(cc1)CCOc3ccc(/N=N/c2ccccc2)cc3)(C)C
CACTVS 3.385	CC(C)(Oc1ccc(CCOc2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O
OpenEye OEToolkits 1.9.2	CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)N=Nc3ccccc3

Name:

2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid

ChEMBL:

CHEMBL2204696

ZINC:

ZINC000095563611

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).