PRD_000482
Summary
| Name: | YM-254890 |
| Formula: | C46 H69 N7 O15 |
| Fomular weight: | 960.078 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, HL2, HL2, OTH, THC, HF2, DAM, ALA, MAA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000405 |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1-{(3R,6S,9R,12R,18R,21R,22R)-21-(acetylamino)-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl}-2-methylpropyl (2R,3R)-2-(acetylamino)-3-hydroxy-4-methylpentanoate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptakis(oxidanylidene)-18-(phenylmethyl)-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methyl-propyl] (2S,3R)-2-acetamido-4-methyl-3-oxidanyl-pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)OC(C(C)C)C1C(=O)N(C)C(C(=O)OC(C(C(=O)OC(C(=O)N(\C(=C)C(=O)NC(C(=O)N(C)C(C(=O)N1)C)C)C)Cc2ccccc2)NC(=O)C)C)C(OC)C)C(O)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)/t24?,26?,27?,28-,32?,33?,34?,35?,36?,37?,38?/m1/s1 |
| InChIKey | InChI | 1.03 | QVYLWCAYZGFGNF-CXXLQVDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H](C)[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(=C)N(C)C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O)[C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C |
| SMILES | CACTVS | 3.370 | CO[CH](C)[CH]1N(C)C(=O)[CH](NC(=O)[CH](C)N(C)C(=O)[CH](C)NC(=O)C(=C)N(C)C(=O)[CH](Cc2ccccc2)OC(=O)[CH](NC(C)=O)[CH](C)OC1=O)[CH](OC(=O)[CH](NC(C)=O)[CH](O)C(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N(C(=C)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)[C@@H](C)OC)C)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C(C)C)O)NC(=O)C)C)C)C)C)Cc2ccccc2)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(=O)OC(C(=O)N(C(=C)C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)OC)C)C(C(C)C)OC(=O)C(C(C(C)C)O)NC(=O)C)C)C)C)C)Cc2ccccc2)NC(=O)C |
