A1C02
Summary
| Name: | (3R)-7-fluoro-3-{[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-{[3-(methanesulfonyl)-2-oxoimidazolidine-1-carbonyl]amino}acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid |
| Formula: | C22 H22 B F2 N4 O12 P S |
| Formal charge: | 0 |
| Formula weight: | 646.276 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-7-fluoro-3-{[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-{[3-(methanesulfonyl)-2-oxoimidazolidine-1-carbonyl]amino}acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-7-fluoranyl-3-[[(2~{R})-2-(3-fluoranyl-4-phosphono-phenyl)-2-[(3-methylsulfonyl-2-oxidanylidene-imidazolidin-1-yl)carbonylamino]ethanoyl]amino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CS(=O)(=O)N1CCN(C1=O)C(=O)NC(c1ccc(c(F)c1)P(=O)(O)O)C(=O)NC1Cc2ccc(F)c(c2OB1O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-7-6-28(22(29)34)21(33)27-17(10-3-5-14(13(25)8-10)42(36,37)38)19(30)26-15-9-11-2-4-12(24)16(20(31)32)18(11)41-23(15)35/h2-5,8,15,17,35H,6-7,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | GGGMICNUPVVXMH-DOTOQJQBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(O)=O)c3OB2O)c4ccc(c(F)c4)[P](O)(O)=O)C1=O |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCN(C(=O)N[CH](C(=O)N[CH]2Cc3ccc(F)c(C(O)=O)c3OB2O)c4ccc(c(F)c4)[P](O)(O)=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | B1([C@H](Cc2ccc(c(c2O1)C(=O)O)F)NC(=O)[C@@H](c3ccc(c(c3)F)P(=O)(O)O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | B1(C(Cc2ccc(c(c2O1)C(=O)O)F)NC(=O)C(c3ccc(c(c3)F)P(=O)(O)O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)O |
