PRD_000635
Summary
| Name: | N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide |
| Formula: | C21 H30 N5 O11 P |
| Formal charge: | 0 |
| Fomular weight: | 559.464 |
| Component type: | peptide-like |
| Polymer sequences: | FY0, GLU, ASN, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001016 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide |
| OpenEye OEToolkits | 1.7.0 | (4S)-5-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-4-[[(2S)-4-(methylamino)-4-oxo-2-[(4-phosphonooxyphenyl)methyl]butanoyl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)CCC(=O)O)CC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O |
| SMILES | CACTVS | 3.370 | CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H30N5O11P/c1-24-17(28)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)25-14(6-7-18(29)30)21(33)26-15(19(23)31)10-16(22)27/h2-5,12,14-15H,6-10H2,1H3,(H2,22,27)(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,29,30)(H2,34,35,36)/t12-,14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | NPYWTYXAKSZNLF-QEJZJMRPSA-N |
