Structure of PDB 3s1y Chain A Binding Site BS01 |
|
|
|
| Ligand ID | S1Y |
| InChI | InChI=1S/C14H27N5O5S/c15-5-9-18-6-1-2-11(3-7-18)16-14(21)19-8-4-12(13(19)10-20)17-25(22,23)24/h10-13,17H,1-9,15H2,(H,16,21)(H,22,23,24)/t11-,12+,13+/m0/s1 |
| InChIKey | FVHVSTMGNMLCNC-YNEHKIRRSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.370 | NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S](O)(=O)=O)[C@H]2C=O | | OpenEye OEToolkits 1.7.2 | C1C[C@@H](CC[N@](C1)CCN)NC(=O)N2CC[C@H]([C@H]2C=O)NS(=O)(=O)O | | CACTVS 3.370 | NCCN1CCC[CH](CC1)NC(=O)N2CC[CH](N[S](O)(=O)=O)[CH]2C=O | | OpenEye OEToolkits 1.7.2 | C1CC(CCN(C1)CCN)NC(=O)N2CCC(C2C=O)NS(=O)(=O)O | | ACDLabs 12.01 | O=S(=O)(O)NC2C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2 |
|
| Formula | C14 H27 N5 O5 S |
| Name | [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000066167075
|
| PDB chain | 3s1y Chain A Residue 398
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
