PFV
Summary
| Name: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid |
| Formula: | C20 H26 N8 O12 S2 |
| Formal charge: | 0 |
| Formula weight: | 634.597 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3R)-4-[[1,5-bis(oxidanyl)-4-oxidanylidene-pyridin-2-yl]methylcarbamoylamino]-1-oxidanylidene-3-(sulfoamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c2nc(sc2)N |
| InChI | InChI | 1.03 | InChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | DRGQACYRFXBYPT-SATPWBBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O/N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)/c2csc(N)n2)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)c2csc(N)n2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(CNC(=O)NCC2=CC(=O)C(=CN2O)O)NS(=O)(=O)O |
