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74X : Summary
Code
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74X
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One-letter code
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X
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Molecule name
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1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol
an-2-yl]methyl]thiourea
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Systematic names
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Formula
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C18 H18 Cl F3 N4 O4 S
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Formal charge
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0
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Molecular weight
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478.873 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)c1cc(ccc1Cl)NC(=S)NCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O |
SMILES
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CACTVS |
3.385 |
CC1=CN([CH]2C[CH](O)[CH](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O |
Canonical SMILES
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CACTVS |
3.385 |
CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O |
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IUPAC InChI | InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14-/m0/s1 |
IUPAC InChI key | IJDGQXGQAWBJEG-MJBXVCDLSA-N |
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wwPDB Information |
Atom count
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49 (31 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-10-24
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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