7DC
Summary
| Name: | 4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide |
| Formula: | C34 H49 N11 O7 |
| Formal charge: | 0 |
| Formula weight: | 723.822 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H49N11O7/c1-19(2)28(18-47)43-31(50)23-9-13-25(14-10-23)45-44-24-11-7-22(8-12-24)16-39-29(48)20(3)41-33(52)27(6-5-15-38-34(36)37)42-30(49)21(4)40-32(51)26(35)17-46/h7-14,18-21,26-28,46H,5-6,15-17,35H2,1-4H3,(H,39,48)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H4,36,37,38)/b45-44+/t20-,21-,26-,27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | ZYZPAXPFTDDNJW-KERJXBJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)cc2)C=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)cc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc1ccc(cc1)/N=N/c2ccc(cc2)C(=O)N[C@H](C=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C=O)NC(=O)c1ccc(cc1)N=Nc2ccc(cc2)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)N |
