BioLiP

PDB

BioLiP

PDB CCD ID:

K6I

Number of entries in BioLiP:

Chemical formula:

C19 H20 F N5 O2 S

InChI:

InChI=1S/C19H20FN5O2S/c1-12(2)7-10-25-18(27)16-17(22-9-8-21-16)24-19(25)28-11-15(26)23-14-6-4-3-5-13(14)20/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,26)

InChIKey:

SNKVFQSPLUKPPE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CCN1C(=O)c2c(nccn2)N=C1SCC(=O)Nc3ccccc3F
CACTVS 3.385	CC(C)CCN1C(=O)c2nccnc2N=C1SCC(=O)Nc3ccccc3F

Name:

~{N}-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxidanylidene-pteridin-2-yl]sulfanyl-ethanamide

ZINC:

ZINC000006818638

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).