PRD_000321
Summary
| Name: | N-{(2S)-2-[(L-asparaginyl-L-leucyl)amino]-1,1-dihydroxy-4-methylpentyl}-L-threonyl-L-glutaminyl-L-isoleucine |
| Formula: | C31 H58 N8 O11 |
| Fomular weight: | 718.839 |
| Component type: | peptide-like |
| Polymer sequences: | ASN, LEU, LNT, GLN, ILE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000190 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-2-[(L-asparaginyl-L-leucyl)amino]-1,1-dihydroxy-4-methylpentyl}-L-threonyl-L-glutaminyl-L-isoleucine |
| OpenEye OEToolkits | 1.7.6 | (2S,3S)-2-[[(2S)-5-azanyl-2-[[(2R,3R)-2-[[2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-1,1-bis(oxidanyl)pentyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(O)(O)C(NC(=O)C(NC(=O)C(N)CC(=O)N)CC(C)C)CC(C)C)C(O)C)CCC(=O)N)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C31H58N8O11/c1-8-16(6)24(30(47)48)38-27(44)19(9-10-22(33)41)35-29(46)25(17(7)40)39-31(49,50)21(12-15(4)5)37-28(45)20(11-14(2)3)36-26(43)18(32)13-23(34)42/h14-21,24-25,39-40,49-50H,8-13,32H2,1-7H3,(H2,33,41)(H2,34,42)(H,35,46)(H,36,43)(H,37,45)(H,38,44)(H,47,48)/t16-,17+,18-,19-,20?,21-,24?,25-/m0/s1 |
| InChIKey | InChI | 1.03 | WWPIJPCSTRLOKB-FLGPMGMASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(O)(O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CCC(N)=O)NC(=O)[CH](NC(O)(O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](N)CC(N)=O)[CH](C)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]([C@@H](C)O)NC(C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)N)(O)O |
