Structure of PDB 6uip Chain A Binding Site BS01 |
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Ligand ID | Q8J |
InChI | InChI=1S/C24H30N6O2/c1-2-28-9-11-29(12-10-28)24(31)27-23-15-18(3-8-26-23)21-17-30(19-5-13-32-14-6-19)22-16-25-7-4-20(21)22/h3-4,7-8,15-17,19H,2,5-6,9-14H2,1H3,(H,26,27,31) |
InChIKey | SAZIAQSVBIWIDU-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.7 | CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccnc4)C5CCOCC5 | CACTVS 3.385 | CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35 | ACDLabs 12.01 | C(N1CCN(CC1)C(=O)Nc5cc(c3cn(C2CCOCC2)c4cnccc34)ccn5)C |
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Formula | C24 H30 N6 O2 |
Name | 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide |
ChEMBL | CHEMBL4636064 |
DrugBank | |
ZINC |
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PDB chain | 6uip Chain A Residue 501
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