Structure of PDB 1y5u Chain T Binding Site BS02 |
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| Ligand ID | TL4 |
| InChI | InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1 |
| InChIKey | DKBAWRNTUZFJKV-XMTFNYHQSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | NC(=N)c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)cc1 | | OpenEye OEToolkits 1.5.0 | c1cc(cc(c1)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4ccc(cc4)C(=N)N)C(=N)N | | OpenEye OEToolkits 1.5.0 | c1cc(cc(c1)OC2COC3C2OCC3Oc4ccc(cc4)C(=N)N)C(=N)N | | ACDLabs 10.04 | O(c1ccc(C(=[N@H])N)cc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4OC3 | | CACTVS 3.341 | NC(=N)c1ccc(O[CH]2CO[CH]3[CH](CO[CH]23)Oc4cccc(c4)C(N)=N)cc1 |
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| Formula | C20 H22 N4 O4 |
| Name | 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL |
| ChEMBL | |
| DrugBank | DB04793 |
| ZINC | ZINC000003990709
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| PDB chain | 1y5u Chain T Residue 360
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