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| Ligand ID | LH4 |
| InChI | InChI=1S/C36H44N6O8S3/c43-33(7-2-1-6-32-35-31(24-51-32)37-36(44)38-35)39-40-34-29(25-8-12-27(13-9-25)52(45,46)41-16-20-49-21-17-41)4-3-5-30(34)26-10-14-28(15-11-26)53(47,48)42-18-22-50-23-19-42/h3-5,8-15,31-32,35,40H,1-2,6-7,16-24H2,(H,39,43)(H2,37,38,44)/t31-,32-,35-/m0/s1 |
| InChIKey | VJIGZSIHTAESLS-QVXXBSHFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7 | | OpenEye OEToolkits 1.7.6 | c1cc(c(c(c1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7 | | OpenEye OEToolkits 1.7.6 | c1cc(c(c(c1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7 | | CACTVS 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7 | | ACDLabs 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NNc7c(c3ccc(cc3)S(=O)(=O)N4CCOCC4)cccc7c5ccc(cc5)S(=O)(=O)N6CCOCC6 |
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| Formula | C36 H44 N6 O8 S3 |
| Name | 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098209114
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| PDB chain | 4cpi Chain D Residue 1000
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[View ligand structure]
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