ZQB
Summary
| Name: | Pomotrelvir bound form |
| Formula: | C23 H28 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 457.953 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-chloro-N-[(2S)-3-cyclopropyl-1-({(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-7-chloranyl-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C=N |
| InChI | InChI | 1.06 | InChI=1S/C23H28ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11-13,15-16,18,25,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/b25-12-/t15-,16-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | IOEBZYOQTDUOBG-UZWGZPNFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc2cc([nH]c12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)C=N |
| SMILES | CACTVS | 3.385 | Clc1cccc2cc([nH]c12)C(=O)N[CH](CC3CC3)C(=O)N[CH](C[CH]4CCCNC4=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)c3cc4cccc(c4[nH]3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2cc([nH]c2c(c1)Cl)C(=O)NC(CC3CC3)C(=O)NC(CC4CCCNC4=O)C=N |
