Structure of PDB 7rq0 Chain A Binding Site BS01 |
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| Ligand ID | 6I2 |
| InChI | InChI=1S/C46H43N3O6/c1-31-9-13-41-37(23-31)39(27-45(50)51)43(54-41)15-11-33-5-3-7-35(25-33)29-47-17-18-48-19-21-49(22-20-48)30-36-8-4-6-34(26-36)12-16-44-40(28-46(52)53)38-24-32(2)10-14-42(38)55-44/h3-10,13-14,23-26,47H,17-22,27-30H2,1-2H3,(H,50,51)(H,52,53) |
| InChIKey | PQJUNYNNRHSPEP-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1ccc2oc(C#Cc3cccc(CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c3)c(CC(O)=O)c2c1 | | OpenEye OEToolkits 2.0.7 | Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O | | ACDLabs 12.01 | O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O |
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| Formula | C46 H43 N3 O6 |
| Name | {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid |
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| PDB chain | 7rq0 Chain B Residue 305
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