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RG7 : Summary
Code ![](/pdbe/static/images/help.png)
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RG7
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C23 H26 Cl2 F4 N4 O5 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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649.506 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c3(c1c(nc(C(=O)NCC(C)(C)O)s1)C(N2CCC(CC2)F)=O)c(Cl)c(c(cc3)S(NC(C)C(F)(F)F)(=O)=O)Cl |
SMILES
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CACTVS |
3.385 |
C[CH](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H26Cl2F4N4O5S2/c1-11(23(27,28)29)32-40(37,38)14-5-4-13(15(24)16(14)25)18-17(21(35)33-8-6-12(26)7-9-33)31-20(39-18)19(34)30-10-22(2,3)36/h4-5,11-12,32,36H,6-10H2,1-3H3,(H,30,34)/t11-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VZRCTKJCGGBKBW-NSHDSACASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (40 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-02-12
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-08
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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