MC8
Summary
| Name: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid |
| Synonyms: | MC-1 |
| Formula: | C23 H28 N10 O13 S2 |
| Formal charge: | 0 |
| Formula weight: | 716.658 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(2S)-1-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-3-oxopropan-2-yl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid |
| OpenEye OEToolkits | 1.7.0 | 2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-1-[(Z)-[(3R)-3-[4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]-3-hydroxy-1,2,3,4-dioxathiazolidin-5-ylidene]amino]-3-oxo-propan-2-yl]amino]-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C=O)C/N=C4\OOS(O)(N3N=C(c2ncc(O)c(O)c2)N(C3=O)CC(O)CO)N4)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(O\N=C(/C(=O)N[C@@H](CN=C1N[S@@](O)(OO1)N2N=C(N(C[C@@H](O)CO)C2=O)c3cc(O)c(O)cn3)C=O)c4csc(N)n4)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)(ON=C(C(=O)N[CH](CN=C1N[S](O)(OO1)N2N=C(N(C[CH](O)CO)C2=O)c3cc(O)c(O)cn3)C=O)c4csc(N)n4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](C/N=C\2/N[S@@](OO2)(N3C(=O)N(C(=N3)c4cc(c(cn4)O)O)C[C@H](CO)O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CN=C2NS(OO2)(N3C(=O)N(C(=N3)c4cc(c(cn4)O)O)CC(CO)O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)45-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21-31-48(43,46-44-21)33-22(42)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38,43H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,26,31)(H,27,39)(H,40,41)/b30-16-/t10-,11+/m0/s1 |
| InChIKey | InChI | 1.03 | JVOPYPNERYUSGO-DXKYJFGHSA-N |
