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BioLiP

PDB CCD ID: A1LV7
Number of entries in BioLiP: 2
Chemical formula: C28 H32 F N7 O3
InChI: InChI=1S/C28H32FN7O3/c1-17-19(12-34-15-24(37)25(16-34)39-2)13-36(33-17)26-7-9-30-28(32-26)31-20-5-6-23-21(11-20)22(14-35(23)10-8-29)27(38)18-3-4-18/h5-7,9,11,13-14,18,24-25,37H,3-4,8,10,12,15-16H2,1-2H3,(H,30,31,32)/t24-,25+/m0/s1
InChIKey: BOEORZOOBBGDDF-LOSJGSFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(CCF)cc(C(=O)C6CC6)c5c4)n3
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4CCF)C(=O)C5CC5)CN6CC(C(C6)OC)O
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4CCF)C(=O)C5CC5)CN6C[C@@H]([C@@H](C6)OC)O
CACTVS 3.385CO[CH]1CN(C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(CCF)cc(C(=O)C6CC6)c5c4)n3
Name:cyclopropyl-[1-(2-fluoranylethyl)-5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone
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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