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BioLiP

PDB CCD ID: 3LH
Number of entries in BioLiP: 1
Chemical formula: C25 H21 N5 O2
InChI: InChI=1S/C25H21N5O2/c1-3-23(31)29-22-11-19(7-4-15(22)2)30-24(32)9-6-17-12-26-21-8-5-16(10-20(21)25(17)30)18-13-27-28-14-18/h4-14H,3H2,1-2H3,(H,27,28)(H,29,31)
InChIKey: FGMGIQHLZVOAHB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(=O)Nc1cc(ccc1C)N2c3c4cc(ccc4ncc3C=CC2=O)c5c[nH]nc5
ACDLabs 12.01O=C(Nc1c(ccc(c1)N3c2c5c(ncc2C=CC3=O)ccc(c4cnnc4)c5)C)CC
CACTVS 3.385CCC(=O)Nc1cc(ccc1C)N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5
Name:N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide
ZINC: ZINC000584904636
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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