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BioLiP

PDB CCD ID: G4H
Number of entries in BioLiP: 1
Chemical formula: C37 H36 N6 O3
InChI: InChI=1S/C37H36N6O3/c1-3-34(44)39-27-13-14-32-33(21-27)43(37(46)41(32)2)28-16-19-42(20-17-28)23-24-9-11-26(12-10-24)35-29(25-7-5-4-6-8-25)22-30-31(40-35)15-18-38-36(30)45/h4-15,18,21-22,28H,3,16-17,19-20,23H2,1-2H3,(H,38,45)(H,39,44)
InChIKey: NOAOWOIAXARUHL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccc2c(c1)N(C(=O)N2C)C3CCN(CC3)Cc4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7
CACTVS 3.385CCC(=O)Nc1ccc2N(C)C(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
Name:~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide
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)(download the PDF file).
  • 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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