Structure of PDB 8q6y Chain A Binding Site BS02 |
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| Ligand ID | YTT |
| InChI | InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1 |
| InChIKey | NGPCLOGFGKJCBP-HOTGVXAUSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1 | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)O | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)O | | CACTVS 3.341 | Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1 | | ACDLabs 10.04 | O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3 |
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| Formula | C18 H18 N2 O4 |
| Name | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione;
cyclo(tyrosyl-tyrosyl);
Cyclo(tyr-tyr) |
| ChEMBL | CHEMBL189558 |
| DrugBank | DB08761 |
| ZINC |
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| PDB chain | 8q6y Chain A Residue 502
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