PRD_000453
Summary
| Name: | N-[3-(1H-benzimidazol-1-yl)propanoyl]glycyl-L-alanyl-L-alaninamide |
| Formula: | C18 H24 N6 O4 |
| Fomular weight: | 388.421 |
| Component type: | peptide-like |
| Polymer sequences: | EXB, GLY, ALA, ALA, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-(1H-benzimidazol-1-yl)propanoyl]glycyl-L-alanyl-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[2-[3-(benzimidazol-1-yl)propanoylamino]ethanoylamino]propanoyl]amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)CNC(=O)CCn1c2ccccc2nc1)C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H24N6O4/c1-11(17(19)27)23-18(28)12(2)22-16(26)9-20-15(25)7-8-24-10-21-13-5-3-4-6-14(13)24/h3-6,10-12H,7-9H2,1-2H3,(H2,19,27)(H,20,25)(H,22,26)(H,23,28) |
| InChIKey | InChI | 1.03 | XIYSOGRPNKXLBP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CCn1cnc2ccccc12)C(N)=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](C)NC(=O)CNC(=O)CCn1cnc2ccccc12)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)CCn1cnc2c1cccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)N)NC(=O)C(C)NC(=O)CNC(=O)CCn1cnc2c1cccc2 |
