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BioLiP

PDB CCD ID: JM0
Number of entries in BioLiP: 4
Chemical formula: C15 H19 N5 O3 S
InChI: InChI=1S/C15H19N5O3S/c1-5-6-11-16-9(2)13-14(19-24(4,21)22)17-10-7-8-12(23-3)18-15(10)20(11)13/h7-8H,5-6H2,1-4H3,(H,17,19)
InChIKey: WYHTXPAKFZNNJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)=O
ACDLabs 12.01CS(=O)(=O)Nc1nc2ccc(OC)nc2n2c1c(C)nc2CCC
OpenEye OEToolkits 2.0.7CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O)(=O)C)C
Name:N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide
ChEMBL: CHEMBL1085374
ZINC: ZINC000049037523
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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