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BioLiP

PDB CCD ID: A1ISH
Number of entries in BioLiP: 2
Chemical formula: C25 H26 F3 N5 O3 S
InChI: InChI=1S/C25H26F3N5O3S/c26-17(11-14-5-6-14)21(34)31-20(15-7-9-25(27,28)10-8-15)22(35)32-23-29-12-16(37-23)13-33-19-4-2-1-3-18(19)30-24(33)36/h1-4,11-12,14-15,20H,5-10,13H2,(H,30,36)(H,31,34)(H,29,32,35)/b17-11+/t20-/m0/s1
InChIKey: AJOCPADFBVGXDZ-KDMTZKAISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(=CC1CC1)C(=O)N[CH](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C(=O)Nc5ccccc45)cn3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NC(=O)N2Cc3cnc(s3)NC(=O)C(C4CCC(CC4)(F)F)NC(=O)C(=CC5CC5)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NC(=O)N2Cc3cnc(s3)NC(=O)[C@H](C4CCC(CC4)(F)F)NC(=O)/C(=C\C5CC5)/F
CACTVS 3.385FC(=C/C1CC1)/C(=O)N[C@@H](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C(=O)Nc5ccccc45)cn3
Name:(E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[(2-oxidanylidene-3H-benzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
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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