Structure of PDB 5joh Chain A Binding Site BS02 |
|
|
|
| Ligand ID | 6M3 |
| InChI | InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1 |
| InChIKey | FKEZMHCTDJKGQH-SFTDATJTSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4Cl)C#N | | OpenEye OEToolkits 2.0.4 | c1ccc(c(c1)c2cc(ccc2C3C(CCCc4n3cnc4)O)C#N)Cl | | OpenEye OEToolkits 2.0.4 | c1ccc(c(c1)c2cc(ccc2[C@H]3[C@H](CCCc4n3cnc4)O)C#N)Cl | | ACDLabs 12.01 | c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4 | | CACTVS 3.385 | O[CH]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4Cl)C#N |
|
| Formula | C21 H18 Cl N3 O |
| Name | 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000584904697
|
| PDB chain | 5joh Chain A Residue 302
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
