PRD_000401
Summary
| Name: | PEPTIDOMIMETIC INHIBITOR KI2-PHE-GLU-GLU-NH2 |
| Formula: | C37 H43 N5 O11 |
| Fomular weight: | 733.764 |
| Component type: | peptide-like |
| Polymer sequences: | KI2, PHE, GLU, GLU, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000273 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R,3R)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoyl]-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamine |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-azanyl-5-oxidanylidene-4-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-2-[[(2R,3S)-2-oxidanyl-4-phenyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C37H43N5O11/c38-33(48)26(16-18-30(43)44)39-34(49)27(17-19-31(45)46)40-35(50)29(21-24-12-6-2-7-13-24)41-36(51)32(47)28(20-23-10-4-1-5-11-23)42-37(52)53-22-25-14-8-3-9-15-25/h1-15,26-29,32,47H,16-22H2,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,44)(H,45,46) |
| InChIKey | InChI | 1.03 | VXCNHQRMEWBANV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.370 | NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H]([C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N)O)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N)O)NC(=O)OCc3ccccc3 |
