M1L
Summary
| Name: | 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SULFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYRROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDROXYBUTANOIC ACID |
| Synonyms: | SPD 502 NS 1209 |
| Formula: | C24 H30 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 518.583 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-({[(3E)-5-{4-[(dimethylamino)(dihydroxy)-lambda~4~-sulfanyl]phenyl}-8-methyl-2-oxo-1,2,6,7,8,9-hexahydro-3H-pyrrolo[3,2-h]isoquinolin-3-ylidene]amino}oxy)-4-hydroxybutanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(O\N=C2/c1cc(c3c(c1NC2=O)CN(CC3)C)c4ccc(cc4)S(O)(O)N(C)C)CCO |
| InChI | InChI | 1.03 | InChI=1S/C24H30N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29,33-34H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | PHWIDOUZQOKACD-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCc2c(C1)c3NC(=O)C(=N/O[C@@H](CCO)C(O)=O)/c3cc2c4ccc(cc4)[S](O)(O)N(C)C |
| SMILES | CACTVS | 3.385 | CN1CCc2c(C1)c3NC(=O)C(=NO[CH](CCO)C(O)=O)c3cc2c4ccc(cc4)[S](O)(O)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | CN1CCc2c(cc\3c(c2C1)NC(=O)/C3=N/O[C@@H](CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | CN1CCc2c(cc3c(c2C1)NC(=O)C3=NOC(CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O |
