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BioLiP

PDB CCD ID: YH0
Number of entries in BioLiP: 3
Chemical formula: C24 H20 N6 O2
InChI: InChI=1S/C24H20N6O2/c25-22(31)16-4-3-7-19-21(16)30-23(29-19)14-8-10-15(11-9-14)24(32)26-13-12-20-27-17-5-1-2-6-18(17)28-20/h1-11H,12-13H2,(H2,25,31)(H,26,32)(H,27,28)(H,29,30)
InChIKey: HKMBTWRJKUMZJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O)N
ACDLabs 12.01NC(=O)c1cccc2nc([NH]c12)c1ccc(cc1)C(=O)NCCc1nc2ccccc2[NH]1
Name:2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide
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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