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BioLiP

PDB CCD ID: 1EU
Number of entries in BioLiP: 2
Chemical formula: C17 H17 N5 O2
InChI: InChI=1S/C17H17N5O2/c1-3-19-17(24)22-16-20-14-8-12(11-5-4-6-18-9-11)7-13(10(2)23)15(14)21-16/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
InChIKey: KDHATIBQZJAMKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNC(=O)Nc1[nH]c2cc(cc(c2n1)C(=O)C)c3cccnc3
CACTVS 3.341CCNC(=O)Nc1[nH]c2cc(cc(C(C)=O)c2n1)c3cccnc3
ACDLabs 10.04O=C(c2cc(cc1c2nc(n1)NC(=O)NCC)c3cccnc3)C
Name:1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
ZINC: ZINC000058631644
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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