Structure of PDB 7euu Chain A Binding Site BS02 |
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| Ligand ID | JD9 |
| InChI | InChI=1S/C29H28O10/c1-10(30)6-12-18-19-13(7-11(2)31)29(39-5)27(36)22-16(34)9-17(37-3)23(25(19)22)20-14(32)8-15(33)21(24(18)20)26(35)28(12)38-4/h8-11,30-34H,6-7H2,1-5H3/t10-,11-/m1/s1 |
| InChIKey | SZXDWEFJNLPCTA-GHMZBOCLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5C(=O)C(=C4CC(C)O)OC)O)OC)O)O)OC)O | | CACTVS 3.385 | COc1cc(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O)OC | | OpenEye OEToolkits 2.0.7 | C[C@H](CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5C(=O)C(=C4C[C@@H](C)O)OC)O)OC)O)O)OC)O | | CACTVS 3.385 | COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[CH](C)O)OC |
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| Formula | C29 H28 O10 |
| Name | 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione |
| ChEMBL | |
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| PDB chain | 7euu Chain A Residue 403
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