SRG
Summary
| Name: | (2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid |
| Synonyms: | Syringolin A |
| Formula: | C24 H39 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 493.596 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[(1S)-2-methyl-1-{[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]carbamoyl}propyl]carbamoyl}-L-valine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC=C1)C(C)C)C(C)C)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@@H]\1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C)/C=C/CCNC(=O)/C=C\1 |
| SMILES | CACTVS | 3.341 | CC(C)[CH]1NC(=O)[CH](NC(=O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C)C=CCCNC(=O)C=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H]1C=CC(=O)NCC\C=C\[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C1C=CC(=O)NCCC=CC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10?/t16-,17+,19+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | RUWSLQOIGKYPEZ-XQGFKOBESA-N |
