PRD_000410
Summary
| Name: | amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium |
| Formula: | C30 H50 N7 O5 |
| Formal charge: | 1 |
| Fomular weight: | 588.762 |
| Component type: | peptide-like |
| Polymer sequences: | HMF, PRO, 00W, 8AC |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000282 |
| Program | Version | Name |
| ACDLabs | 12.01 | amino({3-[(3S,5R,14R,16R,21aS)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium |
| OpenEye OEToolkits | 1.7.0 | [azanyl-[3-[(3R,5R,14R,16S,19S)-5,14-dihydroxy-2,15,18-trioxo-3-phenethyl-1,4,13,17-tetrazabicyclo[17.3.0]docosan-16-yl]propylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N3C(C(=O)NC(C(=O)C(O)NCCCCCCCC(O)NC1CCc2ccccc2)CCCNC(=[NH2+])\\N)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C30H49N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-25,28,33,35,38,41H,1-3,7-10,13-20H2,(H,36,40)(H4,31,32,34)/p+1/t22-,23+,24-,25+,28?/m0/s1 |
| InChIKey | InChI | 1.03 | SNOALCJXRGNTNQ-VDKCFFHZSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc3ccccc3)N[C@H](O)CCCCCCCN[C@H](O)C1=O |
| SMILES | CACTVS | 3.385 | NC(=[NH2+])NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CCc3ccccc3)N[CH](O)CCCCCCCN[CH](O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)CC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)[C@H](NCCCCCCC[C@H](N2)O)O)CCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)CCC2C(=O)N3CCCC3C(=O)NC(C(=O)C(NCCCCCCCC(N2)O)O)CCCNC(=[NH2+])N |
