PRD_000354
Summary
| Name: | SUCCINYL-GLN-VAL-VAL-ALA-ALA-P-NITROANILIDE |
| Formula: | C31 H46 N8 O11 |
| Fomular weight: | 706.744 |
| Component type: | peptide-like |
| Polymer sequences: | SIN, GLN, VAL, VAL, ALA, ALA, NIT |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000222 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(3-carboxypropanoyl)-L-glutaminyl-L-valyl-L-valyl-L-alanyl-N-(4-nitrophenyl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | 4-[[(2S)-5-azanyl-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[(4-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)[N+]([O-])=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(=O)O)CCC(=O)N)C(C)C)C(C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C31H46N8O11/c1-15(2)25(30(47)34-17(5)27(44)33-18(6)28(45)35-19-7-9-20(10-8-19)39(49)50)38-31(48)26(16(3)4)37-29(46)21(11-12-22(32)40)36-23(41)13-14-24(42)43/h7-10,15-18,21,25-26H,11-14H2,1-6H3,(H2,32,40)(H,33,44)(H,34,47)(H,35,45)(H,36,41)(H,37,46)(H,38,48)(H,42,43) |
| InChIKey | InChI | 1.03 | NYQYLTBOQBAYCN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)[N+]([O-])=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(N)=O)NC(=O)CCC(O)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(CCC(=O)N)NC(=O)CCC(=O)O |
