Structure of PDB 5vo6 Chain A Binding Site BS01 |
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Ligand ID | 9J4 |
InChI | InChI=1S/C22H27N5O/c1-21(2)18(9-10-22(21,3)24)26-19-16(20(23)28)12-25-27-13-15(11-17(19)27)14-7-5-4-6-8-14/h4-8,11-13,18,26H,9-10,24H2,1-3H3,(H2,23,28)/t18-,22+/m1/s1 |
InChIKey | DIFGSGNUHRNWPK-GCJKJVERSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | C[C@]1(N)CC[C@@H](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C | OpenEye OEToolkits 2.0.6 | CC1(C(CCC1(C)N)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)C | OpenEye OEToolkits 2.0.6 | C[C@@]1(CC[C@H](C1(C)C)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)N | CACTVS 3.385 | C[C]1(N)CC[CH](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C | ACDLabs 12.01 | C1CC(C(C1(N)C)(C)C)Nc2c3n(ncc2C(N)=O)cc(c3)c4ccccc4 |
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Formula | C22 H27 N5 O |
Name | 4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide |
ChEMBL | CHEMBL4096145 |
DrugBank | |
ZINC |
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PDB chain | 5vo6 Chain A Residue 4000
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