BioLiP

PDB

BioLiP

PDB CCD ID:

EA7

Number of entries in BioLiP:

Chemical formula:

C17 H15 F2 N5 O2

InChI:

InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1

InChIKey:

IIBALDWMKAODIG-SECBINFHSA-N

SMILES:

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

Name:

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-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).