PDB CCD ID: | 2IW |
Number of entries in BioLiP: | 2 |
Chemical formula: | C26 H21 N3 O3 |
InChI: | InChI=1S/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+ |
InChIKey: | BLPUCTSDPCUHQQ-NEAWWFDSSA-N |
SMILES: | Software | SMILES |
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CACTVS 3.370 | Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O)cccc12 | OpenEye OEToolkits 1.7.6 | Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6 | CACTVS 3.370 | Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O)cccc12 | OpenEye OEToolkits 1.7.6 | Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6 | ACDLabs 12.01 | O=C(Nc2c1nccc(c1ccc2)C)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O |
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Name: | 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide; IWR-2 |
ChEMBL: | CHEMBL1257010 |