BioLiP

PDB

BioLiP

PDB CCD ID:

G6J

Number of entries in BioLiP:

Chemical formula:

C19 H23 F2 N5 O2

InChI:

InChI=1S/C19H23F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h8-11,27H,4-7H2,1-3H3,(H,22,23,24)/t11-/m1/s1

InChIKey:

OQSCAKQGDHBTSX-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCN1c2cnc(nc2N([C@@H](C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F
CACTVS 3.385	CCCN1[C@H](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
ACDLabs 12.01	c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F
OpenEye OEToolkits 2.0.6	CCCN1c2cnc(nc2N(C(C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F
CACTVS 3.385	CCCN1[CH](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12

Name:

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-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).