PRD_000395
Summary
| Name: | ACE-HAC-ARG-MAA-HAQ-SEL |
| Formula: | C37 H58 N9 O8 |
| Fomular weight: | 756.912 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALC, ARG, MAA, HAQ, SEL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000267 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-{(2S,5R)-2-[(1,3-dihydroxypropan-2-yl)carbamoyl]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-5-yl}-N~2~-methyl-L-alaninamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)N(C)C(C(=O)NC3C(=O)N2c1c(cccc1CC2C(=O)NC(CO)CO)CC3)C)CCCNC(=[NH2+])/N)CC4CCCCC4)C |
| InChI | InChI | 1.03 | InChI=1S/C37H57N9O8/c1-21(32(50)43-28-15-14-24-11-7-12-25-18-30(46(31(24)25)36(28)54)34(52)42-26(19-47)20-48)45(3)35(53)27(13-8-16-40-37(38)39)44-33(51)29(41-22(2)49)17-23-9-5-4-6-10-23/h7,11-12,21,23,26-30,47-48H,4-6,8-10,13-20H2,1-3H3,(H,41,49)(H,42,52)(H,43,50)(H,44,51)(H4,38,39,40)/p+1 |
| InChIKey | InChI | 1.03 | UBDNQPJJUHGLOQ-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](N(C)C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@H]2CCc3cccc4C[C@H](N(C2=O)c34)C(=O)NC(CO)CO |
| SMILES | CACTVS | 3.370 | C[CH](N(C)C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH]2CCc3cccc4C[CH](N(C2=O)c34)C(=O)NC(CO)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@@H](C3)C(=O)NC(CO)CO)N(C)C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC4CCCCC4)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC1CCc2cccc3c2N(C1=O)C(C3)C(=O)NC(CO)CO)N(C)C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC4CCCCC4)NC(=O)C |
