PGZ
Summary
| Name: | METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY-3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALACTOPYRANOSIDE |
| Formula: | C22 H28 N O8 P S |
| Formal charge: | 0 |
| Formula weight: | 497.498 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 2-O-[(S)-(benzyloxy)(hydroxy)phosphoryl]-3-deoxy-3-[(4-methylbenzoyl)amino]-1-thio-beta-D-galactopyranoside |
| OpenEye OEToolkits | 1.9.2 | [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(4-methylphenyl)carbonylamino]-2-methylsulfanyl-5-oxidanyl-oxan-3-yl] (phenylmethyl) hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OC2C(NC(=O)c1ccc(cc1)C)C(O)C(OC2SC)CO)(OCc3ccccc3)O |
| InChI | InChI | 1.03 | InChI=1S/C22H28NO8PS/c1-14-8-10-16(11-9-14)21(26)23-18-19(25)17(12-24)30-22(33-2)20(18)31-32(27,28)29-13-15-6-4-3-5-7-15/h3-11,17-20,22,24-25H,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-,18+,19+,20-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | IDAWZVIHHBVHNS-QWPXSNKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1O[P](O)(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.385 | CS[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1O[P](O)(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OP(=O)(O)OCc3ccccc3)SC)CO)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OP(=O)(O)OCc3ccccc3)SC)CO)O |
