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BioLiP

PDB CCD ID: XXS
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N6 O2 S
InChI: InChI=1S/C20H24N6O2S/c1-13-12-28-9-8-26(13)18-10-17(20(6-7-20)29(2,21)27)23-19(24-18)14-4-3-5-16-15(14)11-22-25-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,22,25)/t13-,29-/m1/s1
InChIKey: RGWFSUWYUBMWFI-JYCIKRDWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(CC5)S(=N)(=O)C
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(CC5)[S@](=N)(=O)C
CACTVS 3.385C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S](C)(=N)=O
ACDLabs 12.01C1(C)COCCN1c5cc(C2(S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5
CACTVS 3.385C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S@](C)(=N)=O
Name:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
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).
  • 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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