PRD_002251
Summary
Name: | (3S,6S,9R,10R,11S,12R,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone |
Formula: | C34 H50 N4 O8 |
Fomular weight: | 642.783 |
Component type: | peptide-like |
Polymer sequences: | 78F, VAL, MTY |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Program | Version | Name |
ACDLabs | 12.01 | (3S,6S,9R,10R,11S,12R,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone |
OpenEye OEToolkits | 2.0.6 | (3~{S},6~{S},9~{R},10~{R},11~{S},12~{S},13~{E},15~{E},21~{S})-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C2(C)C(NC(C(C)C)C(NC(C(N1CCCC(N1)C(OCCC=CC=CC(C(C2OC)C)OC)=O)=O)Cc3cc(ccc3)O)=O)=O |
SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C |
SMILES | CACTVS | 3.385 | CO[CH]1C=CC=CCCOC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC(=O)[CH](NC(=O)[CH](C)[CH](OC)[CH]1C)C(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@H](/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1OC)C)C(C)C)Cc3cccc(c3)O)OC |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(C=CC=CCCOC(=O)C2CCCN(N2)C(=O)C(NC(=O)C(NC(=O)C(C1OC)C)C(C)C)Cc3cccc(c3)O)OC |