U94
Summary
| Name: | 4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid |
| Formula: | C20 H21 Cl2 N O6 |
| Formal charge: | 0 |
| Formula weight: | 442.29 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid |
| OpenEye OEToolkits | 1.7.2 | (2R,3S,4S)-5-[4-[3,5-bis(chloranyl)phenyl]phenyl]-4-(2-methoxyethanoylamino)-2,3-bis(oxidanyl)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2cc(c1ccc(cc1)CC(NC(=O)COC)C(O)C(O)C(=O)O)cc(Cl)c2 |
| SMILES_CANONICAL | CACTVS | 3.370 | COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[C@H](O)[C@@H](O)C(O)=O |
| SMILES | CACTVS | 3.370 | COCC(=O)N[CH](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[CH](O)[CH](O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)[C@@H]([C@H](C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | COCC(=O)NC(Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)C(C(C(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | NTCBTNCWNRCBGX-YTQUADARSA-N |
