BioLiP

PDB

BioLiP

PDB CCD ID:

KWJ

Number of entries in BioLiP:

Chemical formula:

C20 H17 N7 O2

InChI:

InChI=1S/C20H17N7O2/c1-4-8-26-12(3)19(29)27(9-5-2)16-11-21-20(23-17(16)26)22-13-6-7-14-15(10-13)24-25-18(14)28/h1-2,6-7,10-12H,8-9H2,3H3,(H,21,22,23)(H2,24,25,28)/t12-/m1/s1

InChIKey:

GDTXGHSGLKEJJP-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C
OpenEye OEToolkits 2.0.6	CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C
ACDLabs 12.01	C4(=O)C(C)N(CC#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C
CACTVS 3.385	C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O
CACTVS 3.385	C[CH]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O

Name:

(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(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).