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BioLiP Library

PDB CCD ID: 4V7
Number of entries in BioLiP: 2
Chemical formula: C23 H27 F2 N7 O2
InChI: InChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1
InChIKey: GNSZLKHAOIWBEM-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[CH]4CCC[CH](C4)NC(=O)N5CCCC5)n3
ACDLabs 12.01n1c2c(cc(F)c1)c(c(n2)CO)c3nc(c(F)cn3)NC4CCCC(C4)NC(N5CCCC5)=O
OpenEye OEToolkits 1.9.2c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(n3)NC4CCCC(C4)NC(=O)N5CCCC5)F)F
CACTVS 3.385OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)n3
OpenEye OEToolkits 1.9.2c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(n3)N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)F)F
Name:N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide
ChEMBL: CHEMBL3986523
ZINC: ZINC000584905124
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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