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6OX : Summary
Code
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6OX
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One-letter code
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X
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Molecule name
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2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl]
phenyl]imidazol-4-yl]propan-2-ol
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Synonyms
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BMS-852927
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Systematic names
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Formula
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C29 H28 Cl2 F2 N2 O4 S
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Formal charge
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0
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Molecular weight
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609.511 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O |
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IUPAC InChI | InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 |
IUPAC InChI key | HNAJDMYOTDNOBK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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68 (40 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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2016-05-17
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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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