PRD_000267
Summary
| Name: | H-261 Oligopeptide |
| Formula: | C55 H84 N13 O11 |
| Fomular weight: | 1103.336 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, HIS, PRO, PHE, HIS, LOV, ILE, HIS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_900030 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-prolyl-L-phenylalanyl-N-[(4R,5R,7S)-7-{[(2R,3S)-1-{[(1S)-1-carboxy-2-(1H-imidazol-3-ium-4-yl)ethyl]amino}-3-methyl-1-oxopentan-2-yl]carbamoyl}-5-hydroxy-2,8-dimethylnonan-4-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-7-methyl-4-oxidanyl-2-propan-2-yl-octanoyl]amino]-3-methyl-pentanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc1[nH+]cnc1)C(C)CC)C(C)C)Cc2[nH+]cnc2)Cc3ccccc3)C5N(C(=O)C(NC(=O)OC(C)(C)C)Cc4[nH+]cnc4)CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C55H81N13O11/c1-10-33(6)46(51(74)65-43(53(76)77)23-37-27-58-30-61-37)67-47(70)38(32(4)5)24-45(69)39(19-31(2)3)62-49(72)41(21-35-25-56-28-59-35)63-48(71)40(20-34-15-12-11-13-16-34)64-50(73)44-17-14-18-68(44)52(75)42(22-36-26-57-29-60-36)66-54(78)79-55(7,8)9/h11-13,15-16,25-33,38-46,69H,10,14,17-24H2,1-9H3,(H,56,59)(H,57,60)(H,58,61)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,78)(H,67,70)(H,76,77)/p+3/t33-,38-,39+,40+,41-,42+,43-,44-,45+,46?/m0/s1 |
| InChIKey | InChI | 1.03 | XZAZZMPUCLUZOP-QDWNMMFASA-Q |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](C[CH](O)[CH](CC(C)C)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)OC(C)(C)C)O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)C(CC(C(CC(C)C)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3ccccc3)NC(=O)C4CCCN4C(=O)C(Cc5c[nH]c[nH+]5)NC(=O)OC(C)(C)C)O)C(C)C |
