PRD_002466
Summary
| Name: | Cyclohexyl-Griselimycin |
| Formula: | C63 H106 N10 O12 |
| Fomular weight: | 1195.576 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, MVA, MP8, NZC, LEU, MP8, LEU, MVA, PH6, MLU, GLY |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | Novel synthetic analog of natural product Griselimycin |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-~{N}-[(3~{S},6~{S},9~{S},11~{R},15~{S},18~{S},19~{R},25~{R},28~{S},30~{S})-30-cyclohexyl-4,11,19,26-tetramethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octakis(oxidanylidene)-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]-1-[(2~{S})-2-[ethanoyl(methyl)amino]-3-methyl-butanoyl]-~{N},4-dimethyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C63H106N10O12/c1-34(2)24-45-58(79)69(17)53(38(9)10)63(84)73-33-44(43-22-20-19-21-23-43)29-50(73)60(81)68(16)47(26-36(5)6)55(76)64-30-51(75)85-41(13)54(57(78)66-46(25-35(3)4)59(80)71-31-39(11)27-48(71)56(77)65-45)70(18)61(82)49-28-40(12)32-72(49)62(83)52(37(7)8)67(15)42(14)74/h34-41,43-50,52-54H,19-33H2,1-18H3,(H,64,76)(H,65,77)(H,66,78)/t39-,40-,41-,44-,45+,46+,47-,48+,49+,50+,52+,53+,54+/m1/s1 |
| InChIKey | InChI | 1.06 | QVJWQAABJRGBNE-JLLURPHASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N(C)C1=O)C4CCCCC4)N(C)C(=O)[C@@H]5C[C@@H](C)CN5C(=O)[C@H](C(C)C)N(C)C(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[CH]2C[CH](C)CN2C(=O)[CH](CC(C)C)NC(=O)[CH]([CH](C)OC(=O)CNC(=O)[CH](CC(C)C)N(C)C(=O)[CH]3C[CH](CN3C(=O)[CH](C(C)C)N(C)C1=O)C4CCCCC4)N(C)C(=O)[CH]5C[CH](C)CN5C(=O)[CH](C(C)C)N(C)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N([C@@H](C(=O)NCC(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2C1)CC(C)C)N(C)C(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)C)N(C)C(=O)C)C)C)CC(C)C)C)C5CCCCC5)C(C)C)C)CC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC2C(=O)NC(C(=O)N(C(C(=O)N3CC(CC3C(=O)N(C(C(=O)NCC(=O)OC(C(C(=O)NC(C(=O)N2C1)CC(C)C)N(C)C(=O)C4CC(CN4C(=O)C(C(C)C)N(C)C(=O)C)C)C)CC(C)C)C)C5CCCCC5)C(C)C)C)CC(C)C |
