PRD_002132
Summary
| Name: | (10S,13S,16S,19S)-16-benzyl-12-(N-methyl-L-alanyl-L-valyl)-3,14,17-trioxo-2,7,8,9,12,15,18-heptaazatetracyclo[19.2.2.1~6,9~.1~10,13~]heptacosa-1(23),6(27),7,21,24-pentaene-19-carboxylic acid |
| Formula: | C37 H47 N9 O7 |
| Fomular weight: | 729.825 |
| Component type: | peptide-like |
| Polymer sequences: | MAA, VAL, 3V8, PHE, HOX |
| Non-polymer components: | |
| BIRD class: | Antagonist |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (10S,13S,16S,19S)-16-benzyl-12-(N-methyl-L-alanyl-L-valyl)-3,14,17-trioxo-2,7,8,9,12,15,18-heptaazatetracyclo[19.2.2.1~6,9~.1~10,13~]heptacosa-1(23),6(27),7,21,24-pentaene-19-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)N3CC4n1nnc(c1)CCC(=O)Nc2ccc(cc2)CC(C(=O)O)NC(=O)C(NC(=O)C3C4)Cc5ccccc5)C(C)C)C(NC)C |
| InChI | InChI | 1.06 | InChI=1S/C37H47N9O7/c1-21(2)32(42-33(48)22(3)38-4)36(51)45-20-27-18-30(45)35(50)40-28(16-23-8-6-5-7-9-23)34(49)41-29(37(52)53)17-24-10-12-25(13-11-24)39-31(47)15-14-26-19-46(27)44-43-26/h5-13,19,21-22,27-30,32,38H,14-18,20H2,1-4H3,(H,39,47)(H,40,50)(H,41,49)(H,42,48)(H,52,53)/t22-,27-,28-,29-,30-,32-/m0/s1 |
| InChIKey | InChI | 1.06 | NYEKMUKTEVUDDH-PDKMNWOWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(NC(=O)CCc5cn2nn5)cc4)C(O)=O |
| SMILES | CACTVS | 3.385 | CN[CH](C)C(=O)N[CH](C(C)C)C(=O)N1C[CH]2C[CH]1C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](Cc4ccc(NC(=O)CCc5cn2nn5)cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(cc3)NC(=O)CCc4cn2nn4)C(=O)O)Cc5ccccc5)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)N1CC2CC1C(=O)NC(C(=O)NC(Cc3ccc(cc3)NC(=O)CCc4cn2nn4)C(=O)O)Cc5ccccc5)NC(=O)C(C)NC |
