3Y6
Summary
| Name: | 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid |
| Formula: | C24 H25 B N4 O9 |
| Formal charge: | 0 |
| Formula weight: | 524.288 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-[(2R)-2-(dihydroxyboranyl)-2-[[(2R)-2-[[4-ethyl-2,3-bis(oxidanylidene)pyrazin-1-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]ethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC |
| InChI | InChI | 1.03 | InChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | ALFFAZKBOABSLT-RBUKOAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C=CN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O |
| SMILES | CACTVS | 3.385 | CCN1C=CN(C(=O)N[CH](C(=O)N[CH](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | B(C(Cc1cccc(c1)C(=O)O)NC(=O)C(c2ccc(cc2)O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O |
