PRD_000966
Summary
| Name: | [(5S)-5-[[(2S)-6-azaniumyl-2-[[(2S)-6-azaniumyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-2-(2-hydroxy-2-oxoethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-11-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium |
| Formula: | C87 H140 N17 O20 |
| Fomular weight: | 1744.144 |
| Component type: | peptide-like |
| Polymer sequences: | ILE, THR, PHE, MK8, ASP, LEU, LEU, MK8, TYR, TYR, GLY, LYS, LYS, LYS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000237 |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [(5S)-5-[[(2S)-6-azaniumyl-2-[[(2S)-6-azaniumyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-2-(2-hydroxy-2-oxoethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-11-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C87H137N17O20/c1-10-53(6)71(91)81(119)102-72(54(7)105)82(120)99-67(46-55-26-16-15-17-27-55)80(118)104-87(9)40-22-14-12-11-13-21-39-86(8,103-79(117)64(45-52(4)5)97-76(114)63(44-51(2)3)96-78(116)68(49-70(109)110)101-85(87)124)84(123)100-66(48-57-33-37-59(107)38-34-57)77(115)98-65(47-56-31-35-58(106)36-32-56)73(111)92-50-69(108)93-60(28-18-23-41-88)74(112)94-61(29-19-24-42-89)75(113)95-62(83(121)122)30-20-25-43-90/h15-17,26-27,31-38,51-54,60-68,71-72,105-107H,10-14,18-25,28-30,39-50,88-91H2,1-9H3,(H,92,111)(H,93,108)(H,94,112)(H,95,113)(H,96,116)(H,97,114)(H,98,115)(H,99,120)(H,100,123)(H,101,124)(H,102,119)(H,103,117)(H,104,118)(H,109,110)(H,121,122)/p+3/t53-,54+,60-,61-,62-,63-,64-,65-,66-,67-,68-,71-,72-,86-,87-/m0/s1 |
| InChIKey | InChI | 1.03 | XXAGZHUAJVDXQO-UXEFFSTDSA-Q |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]2(C)CCCCCCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC2=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](N)C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc1ccccc1)C(=O)N[C]2(C)CCCCCCCC[C](C)(NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(O)=O)NC2=O)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)NCC(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]2(CCCCCCCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC(C)C)CC(C)C)(C)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N[C@@H](Cc4ccc(cc4)O)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC2(CCCCCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(=O)O)CC(C)C)CC(C)C)(C)C(=O)NC(Cc3ccc(cc3)O)C(=O)NC(Cc4ccc(cc4)O)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O)C)N |
