2NH
Summary
| Name: | N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE |
| Formula: | C36 H62 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 711.031 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteinyl-L-valyl-L-isoleucyl-L-methionine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)CC)C(C)C)CSC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(O)=O |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[CH](CCSC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)NC(CCSC)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C36H62N4O6S2/c1-11-27(8)32(35(44)38-29(36(45)46)19-20-47-10)40-34(43)31(24(4)5)39-33(42)30(37-28(9)41)22-48-21-18-26(7)17-13-16-25(6)15-12-14-23(2)3/h14,16,18,24,27,29-32H,11-13,15,17,19-22H2,1-10H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)(H,45,46)/b25-16+,26-18+/t27-,29-,30-,31-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | LZZSZMJTHYOSLN-UNXIWMFYSA-N |
