Structure of PDB 2zdm Chain A Binding Site BS02 |
|
|
Ligand ID | 46U |
InChI | InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1 |
InChIKey | IWPMQJKXKKKSEY-SFHVURJKSA-N |
SMILES | Software | SMILES |
---|
OpenEye OEToolkits 1.7.5 | c1cc(ccc1CNC(=O)C2CCCN2C(=O)COC3CCCCC3)C(=N)N | OpenEye OEToolkits 1.7.5 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCCC3)\N | CACTVS 3.385 | NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCCC3)cc1 | ACDLabs 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)COC2CCCCC2)CCC3 | CACTVS 3.385 | NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)COC3CCCCC3)cc1 |
|
Formula | C21 H30 N4 O3 |
Name | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide |
ChEMBL | |
DrugBank | DB07091 |
ZINC | ZINC000039019313
|
PDB chain | 2zdm Chain A Residue 501
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|