BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZT

Number of entries in BioLiP:

Chemical formula:

C22 H24 N4 O4

InChI:

InChI=1S/C22H24N4O4/c1-2-18-19(20(23)26-22(24)25-18)30-13-3-12-29-17-10-8-15(9-11-17)14-4-6-16(7-5-14)21(27)28/h4-11H,2-3,12-13H2,1H3,(H,27,28)(H4,23,24,25,26)

InChIKey:

ORJSMNCGGWKWPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccc(cc2)c3ccc(cc3)C(=O)O
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O

Name:

4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic 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).