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BioLiP

PDB CCD ID: 6XK
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N8 O
InChI: InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m1/s1
InChIKey: CAQMRKQVHMXQJL-ACJLOTCBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN
OpenEye OEToolkits 2.0.5CC(=O)Nc1cc(ccc1[C@H]2C[C@@H]2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
CACTVS 3.385CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@H]5C[C@@H]5CN
OpenEye OEToolkits 2.0.5CC(=O)Nc1cc(ccc1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
Name:~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
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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