EBN
Summary
| Name: | (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide |
| Synonyms: | 3,4-dichlorophenylacetyl-Lys-Lys-GCMA |
| Formula: | C28 H46 Cl2 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 613.623 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(3,4-dichlorophenyl)acetyl]-L-lysyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-6-azanyl-N-[(2S)-6-azanyl-1-[(4-carbamimidamidocyclohexyl)methylamino]-1-oxidanylidene-hexan-2-yl]-2-[2-(3,4-dichlorophenyl)ethanoylamino]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1Cl)CC(=O)NC(C(=O)NC(C(=O)NCC2CCC(NC(=[N@H])N)CC2)CCCCN)CCCCN |
| InChI | InChI | 1.03 | InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | OWKCLMWSCHVRNJ-BTDFZRAWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)NC(N)=N |
| SMILES | CACTVS | 3.370 | NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[CH]2CC[CH](CC2)NC(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N)/NC1CCC(CC1)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(c(c2)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC2CCC(CC2)NC(=N)N)Cl)Cl |
