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| Ligand ID | 7SR |
| InChI | InChI=1S/C30H33BrN4O3/c1-3-20(2)28-29(37)33(18-23-9-6-8-22-7-4-5-10-25(22)23)19-26-34(16-15-27(36)35(26)28)30(38)32-17-21-11-13-24(31)14-12-21/h4-14,20,26,28H,3,15-19H2,1-2H3,(H,32,38)/t20-,26+,28-/m0/s1 |
| InChIKey | XXPDBCOMEKQMAR-GFNGZDJJSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3ccc(cc3)Br)Cc4cccc5c4cccc5 | | OpenEye OEToolkits 2.0.7 | CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCc3ccc(cc3)Br)Cc4cccc5c4cccc5 | | CACTVS 3.385 | CC[CH](C)[CH]1N2[CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5 | | CACTVS 3.385 | CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5 |
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| Formula | C30 H33 Br N4 O3 |
| Name | (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7vp9 Chain I Residue 301
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