A1BJC
Summary
| Name: | (3R)-3-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid |
| Formula: | C24 H26 B N4 O11 P |
| Formal charge: | 0 |
| Formula weight: | 588.268 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-3-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-3-[[(2~{R})-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-(4-phosphonophenyl)ethanoyl]amino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)c1ccc(cc1)C(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1Cc2cccc(c2OB1O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C24H26BN4O11P/c1-2-28-10-11-29(22(32)21(28)31)24(35)27-18(13-6-8-15(9-7-13)41(37,38)39)20(30)26-17-12-14-4-3-5-16(23(33)34)19(14)40-25(17)36/h3-9,17-18,36H,2,10-12H2,1H3,(H,26,30)(H,27,35)(H,33,34)(H2,37,38,39)/t17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | XZMSMKVMMWSBQP-ZWKOTPCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O)c4ccc(cc4)[P](O)(O)=O)C(=O)C1=O |
| SMILES | CACTVS | 3.385 | CCN1CCN(C(=O)N[CH](C(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O)c4ccc(cc4)[P](O)(O)=O)C(=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)[C@@H](c3ccc(cc3)P(=O)(O)O)NC(=O)N4CCN(C(=O)C4=O)CC)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)C(c3ccc(cc3)P(=O)(O)O)NC(=O)N4CCN(C(=O)C4=O)CC)O |
