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BioLiP

PDB CCD ID: KTF
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N5 O2
InChI: InChI=1S/C24H25N5O2/c25-13-16-10-11-28(15-16)24(31)20-14-26-29-22(30)12-21(27-23(20)29)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h6-9,12,14,16-17,27H,1-5,10-11,15H2/t16-/m0/s1
InChIKey: DGPFXAYXGFCGMH-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CC1CCN(C1)C(=O)c1cnn2C(=O)C=C(Nc12)c1ccc(cc1)C1CCCCC1
CACTVS 3.385O=C1C=C(Nc2n1ncc2C(=O)N3CC[CH](C3)C#N)c4ccc(cc4)C5CCCCC5
CACTVS 3.385O=C1C=C(Nc2n1ncc2C(=O)N3CC[C@H](C3)C#N)c4ccc(cc4)C5CCCCC5
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCCCC2)C3=CC(=O)n4c(c(cn4)C(=O)N5CCC(C5)C#N)N3
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCCCC2)C3=CC(=O)n4c(c(cn4)C(=O)N5CC[C@H](C5)C#N)N3
Name:(3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile
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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