BioLiP

PDB

BioLiP

PDB CCD ID:

KSD

Number of entries in BioLiP:

Chemical formula:

C26 H29 N O5

InChI:

InChI=1S/C26H29NO5/c1-17-20(11-8-12-22(17)19-9-6-5-7-10-19)16-32-21-13-24(30-3)23(25(14-21)31-4)15-27-18(2)26(28)29/h5-14,18,27H,15-16H2,1-4H3,(H,28,29)/t18-/m1/s1

InChIKey:

JAVOOZFIZRTIMB-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[C@H](C)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CN[C@H](C)C(=O)O)OC
CACTVS 3.385	COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[CH](C)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CNC(C)C(=O)O)OC
ACDLabs 12.01	c3cc(COc1cc(OC)c(c(c1)OC)CNC(C(=O)O)C)c(C)c(c2ccccc2)c3

Name:

N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine

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).