PRD_000246
Summary
| Name: | N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alpha-glutamyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-N~5~- [amino(iminio)methyl]-L-ornithinamide |
| Formula: | C26 H52 Cl N11 O7 |
| Fomular weight: | 666.214 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ARG, GLU, ARG, LYK, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000119 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alpha-glutamyl-N-[(2S,3R)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-N~5~-[amino(iminio)methyl]-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(3S)-7-azanyl-1-chloranyl-2-oxidanyl-heptan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CCCCN)C(O)CCl)C(NC(=O)C(NC(=O)C(NC(=O)C)CCCNC(=[NH2+])\N)CCC(=O)O)CCCNC(=[NH2+])/N |
| InChI | InChI | 1.03 | InChI=1S/C26H50ClN11O7/c1-15(39)35-17(7-4-12-33-25(29)30)22(43)38-19(9-10-21(41)42)24(45)37-18(8-5-13-34-26(31)32)23(44)36-16(20(40)14-27)6-2-3-11-28/h16-20,40H,2-14,28H2,1H3,(H,35,39)(H,36,44)(H,37,45)(H,38,43)(H,41,42)(H4,29,30,33)(H4,31,32,34)/p+2/t16-,17+,18+,19?,20-/m1/s1 |
| InChIKey | InChI | 1.03 | KUBFPIMEUSMNBI-YTNAJCSRSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCN)[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCCN)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCCN)C(CCl)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCCN)C(CCl)O |
