BioLiP

PDB

BioLiP

PDB CCD ID:

E5M

Number of entries in BioLiP:

Chemical formula:

C15 H15 F2 N5 O2

InChI:

InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m0/s1

InChIKey:

GSJOYFAUMSHIJL-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
CACTVS 3.385	C[C@@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
OpenEye OEToolkits 2.0.6	C[C@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C
ACDLabs 12.01	c23cnc(Nc1cc(F)c(c(c1)F)O)nc2N(C(C(N3C)=O)C)C
OpenEye OEToolkits 2.0.6	CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C

Name:

(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one

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).