PRD_000396
Summary
| Name: | N-{(2S)-2-[{N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl}(methyl)amino]-2-phenylacetyl}-L-methionyl-L-alanyl-L-seryl-3-methyl-L-valinamide |
| Formula: | C43 H72 N11 O9 S |
| Fomular weight: | 919.165 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALC, ARG, MPQ, MET, ALA, SER, TBG, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000267 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-2-[{N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl}(methyl)amino]-2-phenylacetyl}-L-methionyl-L-alanyl-L-seryl-3-methyl-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-[[(1S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-methyl-amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(c1ccccc1)N(C(=O)C(NC(=O)C(NC(=O)C)CC2CCCCC2)CCCNC(=[NH2+])/N)C)CCSC)C)CO)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C43H71N11O9S/c1-25(36(58)52-32(24-55)39(61)53-34(35(44)57)43(3,4)5)48-37(59)29(20-22-64-7)50-40(62)33(28-17-12-9-13-18-28)54(6)41(63)30(19-14-21-47-42(45)46)51-38(60)31(49-26(2)56)23-27-15-10-8-11-16-27/h9,12-13,17-18,25,27,29-34,55H,8,10-11,14-16,19-24H2,1-7H3,(H2,44,57)(H,48,59)(H,49,56)(H,50,62)(H,51,60)(H,52,58)(H,53,61)(H4,45,46,47)/p+1 |
| InChIKey | InChI | 1.03 | TUCXIPWOBWBJME-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](NC(=O)[C@@H](N(C)C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC1CCCCC1)NC(C)=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)(C)C |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC(=O)[CH](N(C)C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC1CCCCC1)NC(C)=O)c2ccccc2)C(=O)N[CH](C)C(=O)N[CH](CO)C(=O)N[CH](C(N)=O)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N)C(C)(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](c1ccccc1)N(C)C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC2CCCCC2)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(CO)C(=O)NC(C(=O)N)C(C)(C)C)NC(=O)C(CCSC)NC(=O)C(c1ccccc1)N(C)C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC2CCCCC2)NC(=O)C |
