PRD_002347
Summary
| Name: | ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide |
| Formula: | C25 H32 N4 O4 |
| Formal charge: | 0 |
| Fomular weight: | 452.546 |
| Component type: | peptide-like |
| Polymer sequences: | ICB, ALC, ELL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | HPKJGHVHQWJOOT-ZJOUEHCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3 |
| SMILES | CACTVS | 3.385 | O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc([nH]2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCNC4=O)C=O |
