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995 : Summary
Code ![](/pdbe/static/images/help.png)
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995
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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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4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
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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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C20 H36 N6 O3 S
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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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440.603 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 |
10.04 |
O=C(c1nccs1)C(NC(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N |
SMILES
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CACTVS |
3.341 |
CC(C)CCC(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)N)C(=O)c1sccn1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CCC(=O)NC(C(C)C)C(=O)NC(CCCNC(N)N)C(=O)c1nccs1 |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1sccn1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZXELQWLUDMEUHS-HOCLYGCPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (30 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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2005-05-18
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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