BioLiP

PDB

BioLiP

PDB CCD ID:

I6J

Number of entries in BioLiP:

Chemical formula:

C19 H24 F2 N4 O4

InChI:

InChI=1S/C19H24F2N4O4/c1-2-13-15(17(22)25-19(23)24-13)29-9-5-8-28-14-7-4-3-6-11(14)10-12(16(20)21)18(26)27/h3-4,6-7,12,16H,2,5,8-10H2,1H3,(H,26,27)(H4,22,23,24,25)/t12-/m1/s1

InChIKey:

UXIGBQRLXSDLOT-GFCCVEGCSA-N

SMILES:

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

Name:

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