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BioLiP

PDB CCD ID: LIA
Number of entries in BioLiP: 1
Chemical formula: C18 H21 F2 N5 O4 S
InChI: InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(c(c1C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F
CACTVS 3.341COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)[S](C)(=O)=O)nc2N
ACDLabs 10.04O=S(=O)(N3CCC(Nc2nc(N)c(C(=O)c1c(F)c(F)ccc1OC)cn2)CC3)C
Name:(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE
ChEMBL: CHEMBL384304
DrugBank: DB08094
ZINC: ZINC000013983251
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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