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12U : Summary
Code ![](/pdbe/static/images/help.png)
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12U
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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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N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
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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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C22 H33 N5 O2
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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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399.53 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(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCC2)CCC3 |
SMILES
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CACTVS |
3.385 |
NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCCC3)cc1 |
SMILES
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OpenEye OEToolkits |
1.7.5 |
c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCC3)C(=N)N |
Canonical SMILES
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CACTVS |
3.385 |
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.5 |
[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)\N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BYTJPDBCLWUEBU-IBGZPJMESA-N |
Has sub-components![](/pdbe/static/images/help.png) |
00S
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (29 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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2008-01-15
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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