4HJ
Summary
| Name: | O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine |
| Formula: | C21 H32 N3 O11 P S |
| Formal charge: | 0 |
| Formula weight: | 565.531 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-3-[[(3R)-4-[[3-[2-(2-hydroxyphenyl)carbonylsulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanyl-phosphoryl]oxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(COP(O)(OCC(C)(C)C(C(NCCC(NCCSC(c1c(cccc1)O)=O)=O)=O)O)=O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H32N3O11PS/c1-21(2,12-35-36(32,33)34-11-14(22)19(29)30)17(27)18(28)24-8-7-16(26)23-9-10-37-20(31)13-5-3-4-6-15(13)25/h3-6,14,17,25,27H,7-12,22H2,1-2H3,(H,23,26)(H,24,28)(H,29,30)(H,32,33)/t14-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | BMLYEIIYGCXYAM-YOEHRIQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O |
