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ONTOLOGY REPORT - ANNOTATIONS


Term:(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane
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Accession:CHEBI:88220 term browser browse the term
Definition:A member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane.
Synonyms:exact_synonym: 4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline
 related_synonym: (S)-(+)-2-methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]homopiperazine;   4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline;   Formula=C16H21N3O2S;   H 1152;   H1152;   InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1;   InChIKey=AWDORCFLUJZUQS-ZDUSSCGKSA-N;   SMILES=N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O;   dimethyl fasudil
 alt_id: CHEBI:42923
 xref: PDBeChem:H52;   PMID:23065705;   PMID:25130721;   PMID:25816133;   PMID:26227060;   PMID:26236689;   Reaxys:10182519
 cyclic_relationship: is_conjugate_base_of CHEBI:138382


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  CHEBI ontology 845
    chemical entity 845
      atom 829
        nonmetal atom 803
          nitrogen atom 301
            nitrogen molecular entity 301
              organonitrogen compound 287
                organonitrogen heterocyclic compound 201
                  isoquinolines 5
                    (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane 0
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  CHEBI ontology 845
    subatomic particle 829
      composite particle 829
        hadron 829
          baryon 829
            nucleon 829
              atomic nucleus 829
                atom 829
                  main group element atom 817
                    p-block element atom 814
                      chalcogen 783
                        oxygen atom 730
                          oxygen molecular entity 730
                            hydroxides 655
                              oxoacid 289
                                chalcogen oxoacid 54
                                  sulfur oxoacid 45
                                    sulfonic acid 14
                                      sulfonic acid derivative 14
                                        sulfonamide 11
                                          N-sulfonyldiazepane 2
                                            (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane 0
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