Structure of PDB 1xpc Chain A Binding Site BS01 |
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| Ligand ID | AIT |
| InChI | InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1 |
| InChIKey | UZOOIPXOYYJULJ-BLIZRMSTSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | C[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5 | | CACTVS 3.341 | C[CH](COc1ccc(cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4)N5CCCC5 | | OpenEye OEToolkits 1.5.0 | CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5 | | OpenEye OEToolkits 1.5.0 | C[C@H](COc1ccc(cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5 | | ACDLabs 10.04 | O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCC(N3CCCC3)C)cc4)cc(O)cc5 |
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| Formula | C27 H29 N O4 S |
| Name | (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL;
COMPOUND 19 |
| ChEMBL | CHEMBL180792 |
| DrugBank | DB02615 |
| ZINC | ZINC000012502349
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| PDB chain | 1xpc Chain A Residue 600
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