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BioLiP

PDB CCD ID: 199
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N6 O
InChI: InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)
InChIKey: YJWJKKXGAPWLGT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c1cccnc1)Nc3c2cc(cnc2nc3)c4ccc(cc4)N5CCN(C)CC5
CACTVS 3.341CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5
Name:N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE
DrugBank: DB06876
ZINC: ZINC000016051756
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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