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loading...| Preferred Name |
simeprevir |
|
| Synonyms |
TMC435350 simeprevir sodium olysio TMC-435 |
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| ID |
http://purl.obolibrary.org/obo/CHEBI_134743 |
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| charge |
0 |
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| database_cross_reference |
Drug_Central:4812 CAS:923604-59-5 |
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| formula |
C38H47N5O7S2 |
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| has_obo_namespace |
chebi_ontology |
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| has_related_synonym |
TMC435350 simeprevir sodium olysio TMC-435 |
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| id |
CHEBI:134743 |
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| in_subset | ||
| inchi |
InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 |
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| inchikey |
JTZZSQYMACOLNN-VDWJNHBNSA-N |
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| label |
simeprevir |
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| mass |
749.943 |
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| monoisotopicmass |
749.29169 |
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| notation |
CHEBI:134743 |
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| prefLabel |
simeprevir |
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| smiles |
C1=CCCCCN(C([C@]2([C@](C(N[C@]3([C@]1(C3)[H])C(NS(C4CC4)(=O)=O)=O)=O)(C[C@](C2)(OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)[H])[H])[H])=O)C |
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| treeView | ||
| subClassOf |
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