1C5
Summary
| Name: | [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE |
| Formula: | C26 H39 N4 O10 P |
| Formal charge: | 0 |
| Formula weight: | 598.582 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-O-phosphono-L-tyrosyl-N-[(1R)-1-carbamoyl-3-cyclohexylpropyl]-L-alpha-glutamine |
| OpenEye OEToolkits | 1.5.0 | (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2R)-1-amino-4-cyclohexyl-1-oxo-butan-2-yl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N)CCC2CCCCC2)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCC2CCCCC2)C(N)=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC2CCCCC2)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC2CCCCC2)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC2CCCCC2)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C26H39N4O10P/c1-16(31)28-22(15-18-7-10-19(11-8-18)40-41(37,38)39)26(36)30-21(13-14-23(32)33)25(35)29-20(24(27)34)12-9-17-5-3-2-4-6-17/h7-8,10-11,17,20-22H,2-6,9,12-15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,30,36)(H,32,33)(H2,37,38,39)/t20-,21+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | MYZLOAXXVDGNMQ-FSSWDIPSSA-N |
