PRD_000289
Summary
| Name: | BETA-SECRETASE INHIBITOR OM00-3 |
| Formula: | C44 H69 N7 O15 |
| Fomular weight: | 936.057 |
| Component type: | peptide-like |
| Polymer sequences: | GLU, LEU, ASP, 1OL, VAL, GLU, PHE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000162 |
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5R,8S,11S,13R,14S,17R,20S,23S)-23-amino-2-benzyl-5-(2-carboxyethyl)-17-(carboxymethyl)-13-hydroxy-11-methyl-14,20-bis(2-methylpropyl)-4,7,10,16,19,22-hexaoxo-8-(propan-2-yl)-3,6,9,15,18,21-hexaazahexacosane-1,26-dioic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-1-[[(4S,5R,7R)-2,7-dimethyl-8-[[(2S)-3-methyl-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-butan-2-yl]amino]-5-oxidanyl-8-oxidanylidene-octan-4-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-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)C)C)CC(=O)O)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27-,28?,29-,30-,31+,32?,33+,37?/m0/s1 |
| InChIKey | InChI | 1.03 | CFIWWTUUSMMDDA-BQWRNDNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)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(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](N)CCC(O)=O)[CH](O)C[CH](C)C(=O)N[CH](C(C)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)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)O)C(=O)N[C@@H](C(C)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)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)N |
