BioLiP

PDB

BioLiP

PDB CCD ID:

Y6H

Number of entries in BioLiP:

Chemical formula:

C25 H33 N O5

InChI:

InChI=1S/C25H33NO5/c1-23(2,3)25(30-15-24(4,5)16-31-25)19-10-7-17(8-11-19)14-26-20-12-9-18(22(27)28)13-21(20)29-6/h7-13,26H,14-16H2,1-6H3,(H,27,28)

InChIKey:

CZSPKEVHLRWAFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=O)O)C(C)(C)C)C
ACDLabs 12.01	CC1(C)COC(OC1)(c1ccc(CNc2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C
CACTVS 3.385	COc1cc(ccc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)C(O)=O

Name:

4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid

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).