7IM
Summary
| Name: | N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide |
| Synonyms: | Macyranone-A |
| Formula: | C29 H46 N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 610.696 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-methyl-3-[[(2S,3R)-1-[[(2S,3S)-1-[[(3S,4S)-6-methyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(C)C)C(O)CCO)C(NC(=O)C(NC(=O)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)C(O)C)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C29H46N4O10/c1-15(2)13-20(22(37)11-12-34)30-27(40)23(17(4)35)33-28(41)24(18(5)36)32-26(39)16(3)25(38)31-21(29(42)43)14-19-9-7-6-8-10-19/h6-10,15-18,20-24,34-37H,11-14H2,1-5H3,(H,30,40)(H,31,38)(H,32,39)(H,33,41)(H,42,43)/t16-,17+,18-,20+,21+,22+,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | AENNWPPXJYCTJY-JYDWQXCDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H](C)O)[C@H](C)O)[C@@H](O)CCO |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)C(=O)N[CH](Cc1ccccc1)C(O)=O)[CH](C)O)[CH](C)O)[CH](O)CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)[C@H](CCO)O)NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(CCO)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C)C(=O)NC(Cc1ccccc1)C(=O)O |
