QGG
Summary
Name: | 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE |
Formula: | C15 H16 Cl N5 O4 S |
Formal charge: | 0 |
Formula weight: | 397.837 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 1-({4-chloro-1-[(diaminomethylidene)amino]isoquinolin-7-yl}sulfonyl)-D-proline |
OpenEye OEToolkits | 1.5.0 | (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C3N(S(=O)(=O)c2cc1c(/N=C(\N)N)ncc(Cl)c1cc2)CCC3 |
SMILES_CANONICAL | CACTVS | 3.341 | NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[C@@H]3C(O)=O |
SMILES | CACTVS | 3.341 | NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[CH]3C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1S(=O)(=O)N3CCC[C@@H]3C(=O)O)c(ncc2Cl)N=C(N)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1S(=O)(=O)N3CCCC3C(=O)O)c(ncc2Cl)N=C(N)N |
InChI | InChI | 1.03 | InChI=1S/C15H16ClN5O4S/c16-11-7-19-13(20-15(17)18)10-6-8(3-4-9(10)11)26(24,25)21-5-1-2-12(21)14(22)23/h3-4,6-7,12H,1-2,5H2,(H,22,23)(H4,17,18,19,20)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | MWEYSFQTTAFUFL-GFCCVEGCSA-N |