PRD_002042
Summary
| Name: | (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
| Formula: | C20 H27 N6 O3 |
| Formal charge: | 1 |
| Fomular weight: | 399.467 |
| Component type: | non-polymer |
| Polymer sequences: | CLT, 04U, 04V |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Description: | P2- substituted N-acyl-prolylpyrrolidine inhibitor |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3S,5S)-5-({(2S)-2-[(Z)-hydroxy(imino)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triaza-1,2-dien-2-ium |
| OpenEye OEToolkits | 1.9.2 | azanylidene-[(3S,5S)-5-[(2S)-2-(C-oxidanylcarbonimidoyl)pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]imino-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2ccccc2)CC(/N=[N+]=[N@H])C3 |
| InChI | InChI | 1.03 | InChI=1S/C20H26N6O3/c21-19(28)16-9-5-11-25(16)20(29)17-12-15(23-24-22)13-26(17)18(27)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13H2,(H-,21,28)/p+1/t15-,16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | MSQNNNMEZVPGEM-ULQDDVLXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=N)[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N |
| SMILES | CACTVS | 3.385 | OC(=N)[CH]1CCCN1C(=O)[CH]2C[CH](CN2C(=O)CCCc3ccccc3)N=[N+]=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(/[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N)\O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3C(=N)O)N=[N+]=N |
