BioLiP

PDB

BioLiP

PDB CCD ID:

51B

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O S

InChI:

InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m0/s1

InChIKey:

ZSXCVAIJFUEGJR-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cccs1
OpenEye OEToolkits 2.0.7	CNc1ncc(cn1)CN2CCC[C@@H](C2)c3nc(cc(n3)O)c4cccs4
CACTVS 3.385	CNc1ncc(CN2CCC[CH](C2)c3nc(O)cc(n3)c4sccc4)cn1
OpenEye OEToolkits 2.0.7	CNc1ncc(cn1)CN2CCCC(C2)c3nc(cc(n3)O)c4cccs4
CACTVS 3.385	CNc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1

Name:

(6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol

ZINC:

ZINC000019592386

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).