BioLiP

PDB

BioLiP

PDB CCD ID:

A1L2P

Number of entries in BioLiP:

Chemical formula:

C26 H29 N3 O4

InChI:

InChI=1S/C26H29N3O4/c1-18-20(11-8-12-22(18)19-9-4-3-5-10-19)17-33-26-27-15-21(24(28-26)32-2)16-29-14-7-6-13-23(29)25(30)31/h3-5,8-12,15,23H,6-7,13-14,16-17H2,1-2H3,(H,30,31)/t23-/m0/s1

InChIKey:

ANUJMSZHAOMHOI-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nc(OCc2cccc(c2C)c3ccccc3)ncc1CN4CCCC[C@H]4C(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(cccc1c2ccccc2)COc3ncc(c(n3)OC)CN4CCCC[C@H]4C(=O)O
OpenEye OEToolkits 2.0.7	Cc1c(cccc1c2ccccc2)COc3ncc(c(n3)OC)CN4CCCCC4C(=O)O
CACTVS 3.385	COc1nc(OCc2cccc(c2C)c3ccccc3)ncc1CN4CCCC[CH]4C(O)=O

Name:

(2~{S})-1-[[4-methoxy-2-[(2-methyl-3-phenyl-phenyl)methoxy]pyrimidin-5-yl]methyl]piperidine-2-carboxylic 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).