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BioLiP

PDB CCD ID: X3Q
Number of entries in BioLiP: 1
Chemical formula: C25 H24 N8 O
InChI: InChI=1S/C25H24N8O/c1-17(18-6-3-2-4-7-18)32-21-14-19(22-16-28-23-8-5-9-29-33(22)23)27-15-20(21)30-24(25(32)34)31-12-10-26-11-13-31/h2-9,14-17,26H,10-13H2,1H3/t17-/m1/s1
InChIKey: JEICNGBHPARDOJ-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)N2c3cc(ncc3N=C(C2=O)N4CCNCC4)c5cnc6n5nccc6
CACTVS 3.385C[CH](N1C(=O)C(=Nc2cnc(cc12)c3cnc4cccnn34)N5CCNCC5)c6ccccc6
ACDLabs 12.01CC(c1ccccc1)N1c2cc(ncc2N=C(N2CCNCC2)C1=O)c1cnc2cccnn12
OpenEye OEToolkits 2.0.7CC(c1ccccc1)N2c3cc(ncc3N=C(C2=O)N4CCNCC4)c5cnc6n5nccc6
CACTVS 3.385C[C@@H](N1C(=O)C(=Nc2cnc(cc12)c3cnc4cccnn34)N5CCNCC5)c6ccccc6
Name:(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
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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