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BioLiP

PDB CCD ID: XQX
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N6 O
InChI: InChI=1S/C25H30N6O/c32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28/h3-8,17-18,20,26H,1-2,9-16H2
InChIKey: DCXFSRBQKGWSAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc3c(ccnn3c2)N4CCN(CC4)C(=O)C5CC5)N6CCNCC6
ACDLabs 12.01O=C(C1CC1)N1CCN(CC1)c1ccnn2cc(cc12)c1ccc(cc1)N1CCNCC1
CACTVS 3.385O=C(C1CC1)N2CCN(CC2)c3ccnn4cc(cc34)c5ccc(cc5)N6CCNCC6
Name:cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
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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