PRD_000786
Summary
| Name: | Peptide inhibitor (ACE)VDV(3PX)D-CHO |
| Formula: | C28 H47 N5 O11 |
| Fomular weight: | 629.7 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, ASP, VAL, 3PX, ASJ |
| Non-polymer components: | |
| BIRD class: | CASPASE inhibitor |
| Represented as: | polymer |
| Families: | FAM_000262 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-valyl-L-alpha-aspartyl-L-valyl-(3S)-N-[(2S)-1-carboxy-3-hydroxypropan-2-yl]-3-(propan-2-yloxy)-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]carbamoyl]-3-propan-2-yloxy-pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1C(C(=O)NC(CC(=O)O)CO)C(OC(C)C)CC1)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)CC(=O)O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H47N5O11/c1-13(2)22(29-16(7)35)26(41)31-18(11-21(38)39)25(40)32-23(14(3)4)28(43)33-9-8-19(44-15(5)6)24(33)27(42)30-17(12-34)10-20(36)37/h13-15,17-19,22-24,34H,8-12H2,1-7H3,(H,29,35)(H,30,42)(H,31,41)(H,32,40)(H,36,37)(H,38,39)/t17-,18-,19-,22+,23+,24-/m0/s1 |
| InChIKey | InChI | 1.03 | YRAGXXPDPDIHSK-NKGWHNIKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)O[C@H]1CCN([C@@H]1C(=O)N[C@H](CO)CC(O)=O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C |
| SMILES | CACTVS | 3.370 | CC(C)O[CH]1CCN([CH]1C(=O)N[CH](CO)CC(O)=O)C(=O)[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](NC(C)=O)C(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CC(=O)O)CO)OC(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N1CCC(C1C(=O)NC(CC(=O)O)CO)OC(C)C)NC(=O)C |
