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BioLiP

PDB CCD ID: A1IG6
Number of entries in BioLiP: 2
Chemical formula: C25 H30 F N9 O
InChI: InChI=1S/C25H30FN9O/c1-3-24(36)32-20-10-19(18(26)9-21(20)34-8-4-5-17(14-34)28-2)31-22-11-23(30-16-6-7-16)35-25(33-22)15(12-27)13-29-35/h9-11,13,16-17,28,30H,3-8,14H2,1-2H3,(H,31,33)(H,32,36)/t17-/m0/s1
InChIKey: OGORXCIJCPHAET-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(c(cc1N2CCCC(C2)NC)F)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(c(cc1N2CCC[C@@H](C2)NC)F)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
CACTVS 3.385CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1N5CCC[C@@H](C5)NC
CACTVS 3.385CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1N5CCC[CH](C5)NC
Name:~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide;
7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
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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