BioLiP

PDB

BioLiP

PDB CCD ID:

HZU

Number of entries in BioLiP:

Chemical formula:

C19 H25 F N4 O4

InChI:

InChI=1S/C19H25FN4O4/c1-2-14-16(17(21)24-19(22)23-14)28-9-5-8-27-15-7-4-3-6-12(15)10-13(11-20)18(25)26/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,25,26)(H4,21,22,23,24)/t13-/m1/s1

InChIKey:

CDIUQIVTNPRVDS-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(CF)C(=O)O
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(CF)C(=O)O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@@H](CF)C(=O)O
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](CF)C(O)=O
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](CF)C(O)=O

Name:

(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic 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).