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BioLiP

PDB CCD ID: XQQ
Number of entries in BioLiP: 1
Chemical formula: C26 H25 N7 O2
InChI: InChI=1S/C26H25N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h2-4,6,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/b6-2+/t19-/m0/s1
InChIKey: VSFINVOSLLRTIP-JYFUDLLOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C\C=C\C(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccnc5N
CACTVS 3.385CC=CC(=O)N1CCC[CH]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccnc5N
OpenEye OEToolkits 2.0.7C/C=C/C(=O)N1CCC[C@H]1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5ccccn5
ACDLabs 12.01O=C(\C=C\C)N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n1ccnc2N
OpenEye OEToolkits 2.0.7CC=CC(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5ccccn5
Name:4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide;
4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
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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