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BioLiP

PDB CCD ID: J4O
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O2
InChI: InChI=1S/C20H24N4O2/c1-4-15-18(13(3)25)12(2)21-19(15)20-22-16-6-5-14(11-17(16)23-20)24-7-9-26-10-8-24/h5-6,11,21H,4,7-10H2,1-3H3,(H,22,23)
InChIKey: XCAUFVVDUWDEEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2[nH]c3cc(ccc3n2)N4CCOCC4
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2[nH]c3cc(ccc3n2)N4CCOCC4)C)C(=O)C
Name:1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone
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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