PRD_000290
Summary
| Name: | BETA-SECRETASE INHIBITOR OM99-2 |
| Formula: | C41 H64 N8 O14 |
| Fomular weight: | 892.992 |
| Component type: | peptide-like |
| Polymer sequences: | GLU, VAL, ASN, 1OL, ALA, GLU, PHE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000162 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S,4R,5S)-5-[(L-alpha-glutamyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-alpha-glutamyl-L-phenylalanine |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(4S,5R,7R)-2,7-dimethyl-5-oxidanyl-8-[[(2S)-1-[[(2S)-5-oxidanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-8-oxidanylidene-octan-4-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(N)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCC(=O)O)C)C)CC(=O)N)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23-,25-,26-,27-,28-,29-,30+,34-/m0/s1 |
| InChIKey | InChI | 1.03 | NIOCOJFPGCXNKL-BVPCVMAASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)C(C)C)[CH](O)C[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C[C@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N |
