KVS
Summary
| Name: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide |
| Formula: | C36 H68 N10 O10 |
| Formal charge: | 0 |
| Formula weight: | 800.986 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4,4-dihydroxynonanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2R,5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-2-butyl-4,4-bis(oxidanyl)nonanoyl]amino]-N-[(2S)-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(C)NC(C(NC(C(=O)NC(C(O)(CC(C(NC(C(NC(C(N)=O)CCCN/C(N)=N)=O)CCC(N)=O)=O)CCCC)O)CCCC)C(C)CC)=O)C(C)O |
| InChI | InChI | 1.03 | InChI=1S/C36H68N10O10/c1-7-10-13-23(31(51)44-25(16-17-27(37)49)32(52)43-24(30(38)50)14-12-18-41-35(39)40)19-36(55,56)26(15-11-8-2)45-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48/h20-21,23-26,28-29,47,55-56H,7-19H2,1-6H3,(H2,37,49)(H2,38,50)(H,42,48)(H,43,52)(H,44,51)(H,45,53)(H,46,54)(H4,39,40,41)/t20-,21+,23+,24-,25-,26-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | GHZIZWOGRIROFP-WZGNFWQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H](CC(O)(O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |
| SMILES | CACTVS | 3.385 | CCCC[CH](CC(O)(O)[CH](CCCC)NC(=O)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCC)CC([C@H](CCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC(CC(C(CCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N |
