86A
Summary
| Name: | (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY{(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSPHORYL]OXY}ACETIC ACID |
| Formula: | C22 H29 N4 O6 P |
| Formal charge: | 0 |
| Formula weight: | 476.463 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-(3-carbamimidamidophenyl){[(S)-hydroxy{(1R)-2-methyl-1-[(3-phenylpropanoyl)amino]propyl}phosphoryl]oxy}ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(3-carbamimidamidophenyl)-2-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxy-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(C)C)P(=O)(O)OC(c1cc(NC(=[N@H])N)ccc1)C(=O)O)CCc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)CCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)CCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)CCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(C)C)NC(=O)CCc2ccccc2)O |
| InChI | InChI | 1.03 | InChI=1S/C22H29N4O6P/c1-14(2)20(26-18(27)12-11-15-7-4-3-5-8-15)33(30,31)32-19(21(28)29)16-9-6-10-17(13-16)25-22(23)24/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H4,23,24,25)/t19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | FCWKSOJGKKFIAW-VQTJNVASSA-N |
