MXC
Summary
| Name: | (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid |
| Formula: | C16 H18 N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 426.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-N-(7-carbamoyl-2-formylindolizin-3-yl)-4-(carbamoyloxy)-3-sulfino-D-valine |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(S(=O)O)(C)C(C(=O)O)Nc2c(cc1cc(ccn12)C(=O)N)C=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@](COC(N)=O)([C@@H](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S@@](O)=O |
| SMILES | CACTVS | 3.341 | C[C](COC(N)=O)([CH](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](COC(=O)N)([C@H](C(=O)O)Nc1c(cc2n1ccc(c2)C(=O)N)C=O)[S@](=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(COC(=O)N)(C(C(=O)O)Nc1c(cc2n1ccc(c2)C(=O)N)C=O)S(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H18N4O8S/c1-16(29(26)27,7-28-15(18)25)11(14(23)24)19-13-9(6-21)5-10-4-8(12(17)22)2-3-20(10)13/h2-6,11,19H,7H2,1H3,(H2,17,22)(H2,18,25)(H,23,24)(H,26,27)/t11-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | WVRCRSIVCWLCEG-ZBEGNZNMSA-N |
