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BioLiP

PDB CCD ID: QYQ
Number of entries in BioLiP: 2
Chemical formula: C24 H27 Cl F3 N5 O4 S
InChI: InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1
InChIKey: NVGROBHDOYRPAN-FPTDNZKUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)C(C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC
OpenEye OEToolkits 2.0.7C[C@@H](c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)[C@@H](C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC
CACTVS 3.385CO[C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F
CACTVS 3.385CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[CH](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F
Name:~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
ChEMBL: CHEMBL4568735
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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