PRD_000854
Summary
| Name: | DB6 peptide |
| Formula: | C57 H77 N13 O11 |
| Fomular weight: | 1120.302 |
| Component type: | peptide-like |
| Polymer sequences: | HIS, SER, LEU, PHE, HIS, PUK, THR, PRO |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000375 |
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-L-leucyl-L-phenylalanyl-N-[(2S)-1-{[(2S)-1-({(2R,3S)-1-[(2R)-2-carboxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl}amino)-1-oxo-3-phenylpropan-2-yl]amino}-3-phenylpropan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)CNC(C(=O)NC(C(=O)N2C(C(=O)O)CCC2)C(O)C)Cc3ccccc3)Cc4[nH+]cnc4)Cc5ccccc5)CC(C)C)CO)C(N)Cc6[nH+]cnc6 |
| InChI | InChI | 1.03 | InChI=1S/C57H75N13O11/c1-34(2)22-44(65-55(78)47(31-71)68-50(73)42(58)26-39-28-59-32-62-39)53(76)66-45(25-38-18-11-6-12-19-38)54(77)67-46(27-40-29-60-33-63-40)52(75)64-41(23-36-14-7-4-8-15-36)30-61-43(24-37-16-9-5-10-17-37)51(74)69-49(35(3)72)56(79)70-21-13-20-48(70)57(80)81/h4-12,14-19,28-29,32-35,41-49,61,71-72H,13,20-27,30-31,58H2,1-3H3,(H,59,62)(H,60,63)(H,64,75)(H,65,78)(H,66,76)(H,67,77)(H,68,73)(H,69,74)(H,80,81)/p+2 |
| InChIKey | InChI | 1.03 | VFAWUWUSVSPPEO-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@H](CN[C@@H](Cc4ccccc4)C(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(O)=O)Cc6ccccc6 |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CO)NC(=O)[CH](N)Cc1c[nH]c[nH+]1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CN[CH](Cc4ccccc4)C(=O)N[CH]([CH](C)O)C(=O)N5CCC[CH]5C(O)=O)Cc6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6c[nH]c[nH+]6)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(Cc3ccccc3)CNC(Cc4ccccc4)C(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)O)NC(=O)C(CO)NC(=O)C(Cc6c[nH]c[nH+]6)N |
