I9V
Summary
Name: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid |
Synonyms: | UK-371804 |
Formula: | C14 H16 Cl N5 O4 S |
Formal charge: | 0 |
Formula weight: | 385.826 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19) |
InChIKey | InChI | 1.06 | XSDAXWRCPTYNOD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O |
SMILES | CACTVS | 3.385 | CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)NC(C)(C)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)O)NS(=O)(=O)c1ccc2c(c1)c(ncc2Cl)NC(=N)N |