Structure of PDB 5p90 Chain A Binding Site BS02 |
|
|
|
| Ligand ID | 769 |
| InChI | InChI=1S/C25H22FN3O3/c26-20-6-4-17(5-7-20)19-14-21(24(31)23(30)15-19)25(32)28-10-2-1-3-12-29-13-9-18-16-27-11-8-22(18)29/h1,3-9,11,13-16,30-31H,2,10,12H2,(H,28,32)/b3-1+ |
| InChIKey | MYCHLIVPJDYHPD-HNQUOIGGSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.5 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCC/C=C/Cn3ccc4c3ccnc4)F | | ACDLabs 12.01 | c4c(c1cc(c(O)c(c1)O)C(NCC\C=C\Cn2c3c(cc2)cncc3)=O)ccc(c4)F | | OpenEye OEToolkits 2.0.5 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCC=CCn3ccc4c3ccnc4)F | | CACTVS 3.385 | Oc1cc(cc(c1O)C(=O)NCCC=CCn2ccc3cnccc23)c4ccc(F)cc4 | | CACTVS 3.385 | Oc1cc(cc(c1O)C(=O)NCC\C=C\Cn2ccc3cnccc23)c4ccc(F)cc4 |
|
| Formula | C25 H22 F N3 O3 |
| Name | 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide;
4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pent-3-en-1-yl][1,1'-biphenyl]-3-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 5p90 Chain A Residue 304
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
