|
| Ligand ID | XZG |
| InChI | InChI=1S/C31H34N6O5/c1-3-36-28-27(29(38)33-31(36)40)25(22-8-4-19(2)5-9-22)26-24(32-28)18-35(30(26)39)17-21-12-14-34(15-13-21)16-20-6-10-23(11-7-20)37(41)42/h4-11,21,25,32H,3,12-18H2,1-2H3,(H,33,38,40)/t25-/m1/s1 |
| InChIKey | NSZRAHFWJGEQDI-RUZDIDTESA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCN1C2=C([C@@H](C3=C(N2)CN(C3=O)CC4CCN(CC4)Cc5ccc(cc5)[N+](=O)[O-])c6ccc(cc6)C)C(=O)NC1=O | | CACTVS 3.385 | CCN1C(=O)NC(=O)C2=C1NC3=C([CH]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3 | | ACDLabs 12.01 | C1CN(CCC1CN5CC4=C(C(c2ccc(cc2)C)C3=C(N(CC)C(NC3=O)=O)N4)C5=O)Cc6ccc([N+](=O)[O-])cc6 | | OpenEye OEToolkits 2.0.7 | CCN1C2=C(C(C3=C(N2)CN(C3=O)CC4CCN(CC4)Cc5ccc(cc5)[N+](=O)[O-])c6ccc(cc6)C)C(=O)NC1=O | | CACTVS 3.385 | CCN1C(=O)NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3 |
|
| Formula | C31 H34 N6 O5 |
| Name | (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 7lh8 Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
