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DE6 : Summary
Code ![](/pdbe/static/images/help.png)
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DE6
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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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1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
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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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C31 H52 N10 O5
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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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644.809 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@@H](NC1=O)C)CCCCN)CCCCN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23-,24-,25+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WUGZEUIQIOXIIV-WAABAYLZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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98 (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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NON-POLYMER
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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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2019-07-30
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-12
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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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