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BioLiP Library

PDB CCD ID: 51B
Number of entries in BioLiP: 0
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:
SoftwareSMILES
ACDLabs 12.01CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cccs1
OpenEye OEToolkits 2.0.7CNc1ncc(cn1)CN2CCC[C@@H](C2)c3nc(cc(n3)O)c4cccs4
CACTVS 3.385CNc1ncc(CN2CCC[CH](C2)c3nc(O)cc(n3)c4sccc4)cn1
OpenEye OEToolkits 2.0.7CNc1ncc(cn1)CN2CCCC(C2)c3nc(cc(n3)O)c4cccs4
CACTVS 3.385CNc1ncc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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