SEQ2FUN

BioLiP

PDB CCD ID: HT1
Number of entries in BioLiP: 8
Chemical formula: C27 H28 N6 O
InChI: InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
InChIKey: PRDFBSVERLRRMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)N6CCN(C)CC6)CC
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C
CACTVS 3.341CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(C)CC6
Name:2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE;
HOECHST 33342
ChEMBL: CHEMBL343002
ZINC: ZINC000002047214
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).