PRD_000993
Summary
| Name: | N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form |
| Formula: | C37 H50 N8 O5 S |
| Formal charge: | 0 |
| Fomular weight: | 718.908 |
| Component type: | peptide-like |
| Polymer sequences: | 1G2, 1G8, LEU, 1G3 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000391 |
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(aminomethyl)-N-[(2S)-2-azido-3-phenylpropanoyl]-D-phenylalanyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methanesulfonyl)butan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{R})-3-[4-(aminomethyl)phenyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]propanoyl]amino]-~{N}-[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]-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(Cc2ccc(CN)cc2)NC(=O)C(Cc2ccccc2)\N=[N+]=[N-])cc1 |
| InChI | InChI | 1.06 | InChI=1S/C37H50N8O5S/c1-25(2)19-32(35(46)41-31(17-18-51(3,49)50)20-27-9-13-29(23-38)14-10-27)42-36(47)33(21-28-11-15-30(24-39)16-12-28)43-37(48)34(44-45-40)22-26-7-5-4-6-8-26/h4-16,25,31-34H,17-24,38-39H2,1-3H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32+,33-,34+/m1/s1 |
| InChIKey | InChI | 1.06 | QRQMUCDZCOVIHS-ITHRCTNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](Cc1ccc(CN)cc1)NC(=O)[CH](Cc2ccccc2)N=[N+]=[N-])C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@@H](Cc2ccc(cc2)CN)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)C(Cc3ccccc3)N=[N+]=[N-] |
