T01
Summary
| Name: | N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
| Formula: | C20 H25 F N3 O13 P |
| Formal charge: | 0 |
| Formula weight: | 565.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[[(2S)-2-[[(4S)-4-[(4-fluorophenyl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H25FN3O13P/c21-11-3-1-10(2-4-11)17(28)23-12(18(29)30)5-7-15(25)22-14(20(33)34)9-37-38(35,36)24-13(19(31)32)6-8-16(26)27/h1-4,12-14H,5-9H2,(H,22,25)(H,23,28)(H,26,27)(H,29,30)(H,31,32)(H,33,34)(H2,24,35,36)/t12-,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | MVGKQICKXWWQHS-IHRRRGAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)CC[CH](N[P](O)(=O)OC[CH](NC(=O)CC[CH](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)NC(CCC(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F |
