XQP
Summary
| Name: | (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid |
| Formula: | C20 H22 N6 O10 S |
| Formal charge: | 0 |
| Formula weight: | 538.488 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(1~{R})-1-[[(2~{R})-2-(4-hydroxyphenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-3,6-dihydro-2~{H}-1,3-oxazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(O)(C(NC(=O)C(C(=O)O)c1ccc(cc1)O)(C2OCC(=C(C(O)=O)N2)CSc3n(C)nnn3)OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H22N6O10S/c1-26-19(23-24-25-26)37-8-10-7-36-17(21-13(10)16(31)32)20(35-2,18(33)34)22-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,17,21,27H,7-8H2,1-2H3,(H,22,28)(H,29,30)(H,31,32)(H,33,34)/t12-,17-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | BNVHAJAUCCPJNC-WYAVIUHXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)([C@@H]2NC(=C(CO2)CSc3nnnn3C)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH]2NC(=C(CO2)CSc3nnnn3C)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(nnn1)SCC2=C(N[C@H](OC2)[C@@](C(=O)O)(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)O)OC)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(nnn1)SCC2=C(NC(OC2)C(C(=O)O)(NC(=O)C(c3ccc(cc3)O)C(=O)O)OC)C(=O)O |
