PRD_000633
Summary
| Name: | N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide |
| Formula: | C21 H29 N6 O10 P |
| Formal charge: | 0 |
| Fomular weight: | 556.463 |
| Component type: | peptide-like |
| Polymer sequences: | AY0, GLN, ASN, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001016 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-glutaminyl-L-aspartamide |
| OpenEye OEToolkits | 1.7.0 | [4-[(1S,2R,3R)-2-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-1,5-dioxo-pentan-2-yl]carbamoyl]-3-(methylcarbamoyl)cyclopropyl]phenyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O |
| SMILES | CACTVS | 3.370 | CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)c2ccc(cc2)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CNC(=O)C1C(C1C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)c2ccc(cc2)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H29N6O10P/c1-25-20(32)16-15(9-2-4-10(5-3-9)37-38(34,35)36)17(16)21(33)26-11(6-7-13(22)28)19(31)27-12(18(24)30)8-14(23)29/h2-5,11-12,15-17H,6-8H2,1H3,(H2,22,28)(H2,23,29)(H2,24,30)(H,25,32)(H,26,33)(H,27,31)(H2,34,35,36)/t11-,12-,15-,16+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | RYXSIJXAOLAGQV-PASATYPHSA-N |
