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BioLiP

PDB CCD ID: 75M
Number of entries in BioLiP: 2
Chemical formula: C24 H24 N8 O
InChI: InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-4-5-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-6-17(14-25)7-9-18/h6-10,13,19H,4-5,11-12,15-16,26H2,1H3/t19-/m1/s1
InChIKey: KWDNXNYGKOAJBG-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N
CACTVS 3.385CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[CH](N)C5
CACTVS 3.385CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[C@@H](N)C5
OpenEye OEToolkits 2.0.5CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N
ACDLabs 12.01c12n5ccnc5N(C(c1n(c(n2)N3CC(CCC3)N)CC#CC)=O)Cc4ccc(C#N)cc4
Name:4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
ZINC: ZINC000584905081
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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