PRD_000288
Summary
| Name: | L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide |
| Formula: | C14 H28 Cl N6 O5 |
| Formal charge: | 1 |
| Fomular weight: | 395.862 |
| Component type: | peptide-like |
| Polymer sequences: | GLU, GLY, AR7, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000160 |
| Program | Version | Name |
| ACDLabs | 12.01 | L-alpha-glutamyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]glycinamide |
| OpenEye OEToolkits | 1.7.0 | [azanyl-[[(4S,5S)-4-[2-[[(2S)-2-azanyl-5-hydroxy-5-oxo-pentanoyl]amino]ethanoylamino]-6-chloro-5-hydroxy-hexyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)CNC(=O)C(N)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C(C[C@@H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.0 | C(CC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)N)CNC(=[NH2+])N |
| InChI | InChI | 1.03 | InChI=1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | XELWNHKFCNMWQO-LPEHRKFASA-O |
