Structure of PDB 6ze8 Chain A Binding Site BS01 |
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| Ligand ID | QGB |
| InChI | InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1 |
| InChIKey | STWVLEKJQQRGMO-GUYCJALGSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[C@H]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[C@H](CO1)Cc4ccc(Cl)cc4 | | OpenEye OEToolkits 2.0.7 | CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N | | CACTVS 3.385 | C[CH]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(Cl)cc4 | | OpenEye OEToolkits 2.0.7 | C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N |
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| Formula | C19 H27 Cl N6 O |
| Name | 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine;
5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine |
| ChEMBL | CHEMBL4788866 |
| DrugBank | DB18065 |
| ZINC |
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| PDB chain | 6ze8 Chain A Residue 401
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