PRD_000233
Summary
| Name: | N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alanyl-L-methionyl-S-[(acetylamino)methyl]-L- cysteinyl-L-seryl-L-leucinamide |
| Formula: | C40 H73 N12 O10 S2 |
| Fomular weight: | 946.212 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALC, ARG, ALA, MET, CY1, SER, LEU, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000106 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alanyl-L-methionyl-S-[(acetylamino)methyl]-L-cysteinyl-L-seryl-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-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]-1-oxidanylidene-propan-2-yl]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(NC(=O)C(NC(=O)C(NC(=O)C)CC1CCCCC1)CCCNC(=[NH2+])\N)C)CCSC)CSCNC(=O)C)CO)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C40H72N12O10S2/c1-22(2)17-29(33(41)56)50-38(61)31(19-53)51-39(62)32(20-64-21-45-24(4)54)52-36(59)28(14-16-63-6)48-34(57)23(3)46-35(58)27(13-10-15-44-40(42)43)49-37(60)30(47-25(5)55)18-26-11-8-7-9-12-26/h22-23,26-32,53H,7-21H2,1-6H3,(H2,41,56)(H,45,54)(H,46,58)(H,47,55)(H,48,57)(H,49,60)(H,50,61)(H,51,62)(H,52,59)(H4,42,43,44)/p+1/t23?,27?,28?,29-,30?,31+,32-/m1/s1 |
| InChIKey | InChI | 1.03 | KHCSMHYTMQUQCE-KTSNBLDASA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH](CSCNC(C)=O)C(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CSCNC(=O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC1CCCCC1)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)N)NC(=O)C(CO)NC(=O)C(CSCNC(=O)C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC1CCCCC1)NC(=O)C |
