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BioLiP

PDB CCD ID: A1AE8
Number of entries in BioLiP: 4
Chemical formula: C28 H21 F2 N5 O2
InChI: InChI=1S/C28H21F2N5O2/c1-18-17-34-25(24(16-32-34)26(36)33-22-9-5-6-19(14-22)15-31)27(37)35(18)23-12-10-21(11-13-23)28(29,30)20-7-3-2-4-8-20/h2-14,16,18H,17H2,1H3,(H,33,36)/t18-/m0/s1
InChIKey: XXXBMVUCPXBZMT-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1Cn2ncc(C(=O)Nc3cccc(c3)C#N)c2C(=O)N1c4ccc(cc4)C(F)(F)c5ccccc5
CACTVS 3.385C[CH]1Cn2ncc(C(=O)Nc3cccc(c3)C#N)c2C(=O)N1c4ccc(cc4)C(F)(F)c5ccccc5
OpenEye OEToolkits 2.0.7CC1Cn2c(c(cn2)C(=O)Nc3cccc(c3)C#N)C(=O)N1c4ccc(cc4)C(c5ccccc5)(F)F
ACDLabs 12.01FC(F)(c1ccccc1)c1ccc(cc1)N1C(C)Cn2ncc(c2C1=O)C(=O)Nc1cc(C#N)ccc1
OpenEye OEToolkits 2.0.7C[C@H]1Cn2c(c(cn2)C(=O)Nc3cccc(c3)C#N)C(=O)N1c4ccc(cc4)C(c5ccccc5)(F)F
Name:(6S,8R)-N-(3-cyanophenyl)-5-{4-[difluoro(phenyl)methyl]phenyl}-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
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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