PRD_002245
Summary
| Name: | (5R,11R,14S,17S,18S,21E)-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone |
| Formula: | C35 H46 N4 O7 |
| Fomular weight: | 634.762 |
| Component type: | peptide-like |
| Polymer sequences: | 78Q, VAL, MTY |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,11R,14S,17S,18S,21E)-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone |
| OpenEye OEToolkits | 2.0.6 | (5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1N4CCCC1C(OCc2cccc(c2)C=CCCC(C(C(NC(C(=O)NC(Cc3cccc(c3)O)C4=O)C(C)C)=O)C)OC)=O |
| InChI | InChI | 1.06 | InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1 |
| InChIKey | InChI | 1.06 | FLZFOCXCNGEIHF-HEPDUKFXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CC/C=C/c2cccc(COC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2 |
| SMILES | CACTVS | 3.385 | CO[CH]1CCC=Cc2cccc(COC(=O)[CH]3CCC[N](N3)C(=O)[CH](Cc4cccc(O)c4)NC(=O)[CH](NC(=O)[CH]1C)C(C)C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H](CC/C=C/c2cccc(c2)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)Cc4cccc(c4)O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(CCC=Cc2cccc(c2)COC(=O)C3CCCN(N3)C(=O)C(NC(=O)C(NC1=O)C(C)C)Cc4cccc(c4)O)OC |
