PRD_001140
Summary
| Name: | N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline |
| Formula: | C22 H29 F N3 O13 P |
| Formal charge: | 0 |
| Fomular weight: | 593.45 |
| Component type: | peptide-like |
| Polymer sequences: | 1Y6, GGL, 6GL, GLU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[[(4S)-4-[[(4S)-4-[(4-fluorophenyl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentoxy]-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)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H29FN3O13P/c23-13-5-3-12(4-6-13)19(30)25-15(21(33)34)7-9-17(27)24-14(20(31)32)2-1-11-39-40(37,38)26-16(22(35)36)8-10-18(28)29/h3-6,14-16H,1-2,7-11H2,(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H,33,34)(H,35,36)(H2,26,37,38)/t14-,15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | RHOKGKWGPOEIFI-JYJNAYRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH](N[P](O)(=O)OCCC[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](CCCOP(=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(CCCOP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F |
