Structure of PDB 2o7n Chain A Binding Site BS01 |
|
|
|
| Ligand ID | 2O7 |
| InChI | InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1 |
| InChIKey | TZCXQSNBTXDAJG-QFIPXVFZSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | Clc1cc(Cl)cc(c1)C2=C(C#N)[C]3(CCCN3C2=O)Cc4ccc(cc4)C#N | | ACDLabs 10.04 | Clc4cc(C=1C(=O)N3C(C=1C#N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4 | | CACTVS 3.341 | Clc1cc(Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc(cc4)C#N | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1CC23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1C[C@]23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N |
|
| Formula | C22 H15 Cl2 N3 O |
| Name | 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile;
(7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile |
| ChEMBL | CHEMBL232942 |
| DrugBank | DB06972 |
| ZINC | ZINC000016052276
|
| PDB chain | 2o7n Chain A Residue 1
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Enzyme Commision number |
? |
|
|
|
zhanggroup.org