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BioLiP

PDB CCD ID: T20
Number of entries in BioLiP: 2
Chemical formula: C26 H25 N5 O3
InChI: InChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
InChIKey: IEOZVBDPTHRYGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)n2c3ccc(cc3nc2NC(=O)c4cccc(c4)N(=O)=O)CN5CCCCC5
CACTVS 3.385O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1c4ccccc4)c5cccc(c5)[N](=O)=O
ACDLabs 12.01O=N(=O)c1cccc(c1)C(=O)Nc3nc4cc(ccc4n3c2ccccc2)CN5CCCCC5
Name:3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide
ChEMBL: CHEMBL3735719
ZINC: ZINC000038400974
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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