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BioLiP

PDB CCD ID: EDH
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O2
InChI: InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
InChIKey: UOZVVPXKJGOFIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O
ACDLabs 12.01C(c3cccc(C(=O)/N=C1\Nc2c(N1CCC)cccc2)c3)(=O)N
OpenEye OEToolkits 2.0.6CCCN1c2ccccc2NC1=NC(=O)c3cccc(c3)C(=O)N
OpenEye OEToolkits 2.0.6CCCN\1c2ccccc2N/C1=N\C(=O)c3cccc(c3)C(=O)N
Name:N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide;
EDHS-206
ZINC: ZINC000030625264
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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