Structure of PDB 5ea5 Chain F Binding Site BS01 |
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Ligand ID | TM3 |
InChI | InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36) |
InChIKey | DKORMNNYNRPTBJ-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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CACTVS 3.352 | Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1 | OpenEye OEToolkits 1.7.0 | Cc1ccc(c(c1)NCc2ccc3c(c2)n(c(n3)NCCCN4CCOCC4)Cc5c(ccc(n5)C)O)CCCO |
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Formula | C32 H42 N6 O3 |
Name | 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol; TMC353121 |
ChEMBL | CHEMBL408963 |
DrugBank | |
ZINC | ZINC000029134397
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PDB chain | 5ea5 Chain F Residue 602
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