QGP
Summary
| Name: | (2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid |
| Formula: | C16 H16 Cl2 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 420.181 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-[5-(2,4-dichlorophenyl)-2-oxidanyl-3-(phosphonomethyl)phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(c(CP(O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H16Cl2NO6P/c17-11-1-2-12(13(18)6-11)8-3-9(5-14(19)16(21)22)15(20)10(4-8)7-26(23,24)25/h1-4,6,14,20H,5,7,19H2,(H,21,22)(H2,23,24,25)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | NYZFUZCCDOSQBG-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)CC(C(=O)O)N |
