PRD_000465
Summary
| Name: | Argifin |
| Formula: | C29 H41 N9 O10 |
| Fomular weight: | 675.69 |
| Component type: | peptide-like |
| Polymer sequences: | VR0, MEA, IAS, IAS, DAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5S,8S,11R,15R)-8-benzyl-2,7-dimethyl-5-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,5S,8S,11S,15S)-2,7-dimethyl-5-[3-[[N-(methylcarbamoyl)carbamimidoyl]amino]propyl]-3,6,9,13,17-pentakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1NC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C1)C)CCCNC(=[N@H])NC(=O)NC)C)Cc2ccccc2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18?,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | UHBHXSDKGLPPGO-XAOHYQHJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CNC(=O)NC(=N)NCCC[CH]1NC(=O)[CH](C)NC(=O)C[CH](NC(=O)C[CH](NC(=O)[CH](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/NCCC[C@H]1C(=O)N([C@H](C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](C(=O)N1)C)C(=O)O)C(=O)O)Cc2ccccc2)C)\NC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)NC(CC(=O)N1)C(=O)O)C(=O)O)Cc2ccccc2)C)CCCNC(=N)NC(=O)NC |
