BioLiP

PDB

BioLiP

PDB CCD ID:

8OR

Number of entries in BioLiP:

Chemical formula:

C20 H24 N6 O3 S

InChI:

InChI=1S/C20H24N6O3S/c1-30(28,29)13-8-6-12(7-9-13)23-18-17-16(10-11-22-19(17)27)25-20(26-18)24-15-5-3-2-4-14(15)21/h6-11,14-15H,2-5,21H2,1H3,(H,22,27)(H2,23,24,25,26)/t14-,15-/m0/s1

InChIKey:

DVWCWBAFIKQUNR-GJZGRUSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)NC4CCCCC4N)C=CNC3=O
OpenEye OEToolkits 2.0.6	CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)N[C@H]4CCCC[C@@H]4N)C=CNC3=O
CACTVS 3.385	C[S](=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3N)nc4C=CNC(=O)c24)cc1
CACTVS 3.385	C[S](=O)(=O)c1ccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4C=CNC(=O)c24)cc1

Name:

2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one;
(1S,2S)-2-((4-((4-(methylsulfonyl)phenyl)amino)-5-oxo-5,6-dihydropyrido[4,3-d]pyrimidin-2-yl)amino)cyclohexan-1-aminium

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).