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78R : Summary
Code ![](/pdbe/static/images/help.png)
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78R
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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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
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C35 H46 N4 O7
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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634.762 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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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 |
SMILES
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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
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OpenEye OEToolkits |
1.7.6 |
CC1C(CCC=Cc2cccc(c2)COC(=O)C3CCCN(N3)C(=O)C(NC(=O)C(NC1=O)C(C)C)Cc4cccc(c4)O)OC |
Canonical SMILES
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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 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FLZFOCXCNGEIHF-HEPDUKFXSA-N |
Has sub-components![](/pdbe/static/images/help.png) |
78Q
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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92 (46 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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peptide-like
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2016-09-12
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Last modified at ![](/pdbe/static/images/help.png)
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2017-01-20
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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