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BioLiP

PDB CCD ID: 0RS
Number of entries in BioLiP: 1
Chemical formula: C28 H27 N7 O
InChI: InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4ccnc(c4)c5cncc6ccccc56
ACDLabs 12.01O=C(c3ccnc(c2c1ccccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)CC6
OpenEye OEToolkits 1.7.6CN(C)C1CCN(CC1)c2ccc3c(n2)nc([nH]3)C(=O)c4ccnc(c4)c5cncc6c5cccc6
Name:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
ChEMBL: CHEMBL2089064
ZINC: ZINC000084672344

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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