HVV
Summary
| Name: | (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one |
| Synonyms: | cerulenin, bound form |
| Formula: | C12 H19 N O3 |
| Formal charge: | 0 |
| Formula weight: | 225.284 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one |
| OpenEye OEToolkits | 2.0.6 | (4~{S},5~{R})-5-[(3~{E},6~{E})-octa-3,6-dienyl]-4,5-bis(oxidanyl)pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C\C=C\CC=[C@H]CCC1(NC(=O)CC1O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-12(16)10(14)9-11(15)13-12/h2-3,5-6,10,14,16H,4,7-9H2,1H3,(H,13,15)/b3-2+,6-5+/t10-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | VIMHNMLESUAQPL-JFDNTZKISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C=C\C\C=C\CC[C@]1(O)NC(=O)C[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC=CCC=CCC[C]1(O)NC(=O)C[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C=C/C/C=C/CC[C@]1([C@H](CC(=O)N1)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC=CCC=CCCC1(C(CC(=O)N1)O)O |
