1G1
Summary
| Name: | N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form |
| Formula: | C33 H49 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 655.851 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-azido-3-phenylpropanoyl]-L-leucyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methanesulfonyl)butan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)/N=[N+]=[N-])cc1 |
| InChI | InChI | 1.06 | InChI=1S/C33H49N7O5S/c1-22(2)17-28(31(41)36-27(15-16-46(5,44)45)19-25-11-13-26(21-34)14-12-25)37-32(42)29(18-23(3)4)38-33(43)30(39-40-35)20-24-9-7-6-8-10-24/h6-14,22-23,27-30H,15-21,34H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t27-,28+,29+,30+/m1/s1 |
| InChIKey | InChI | 1.06 | JORBDDYVSOOLMV-RYTSNQFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-] |
