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3EK : Summary
Code ![](/pdbe/static/images/help.png)
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3EK
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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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trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid
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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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C24 H26 F N5 O3
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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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451.493 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 |
11.02 |
Fc1ccc(cc1)CNC(=O)c4nc(cc(c2ncn(n2)CC3CCC(C(=O)O)CC3)c4)C |
SMILES
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CACTVS |
3.352 |
Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[CH]4CC[CH](CC4)C(O)=O)n3 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(cc(n1)C(=O)NCc2ccc(cc2)F)c3ncn(n3)CC4CCC(CC4)C(=O)O |
Canonical SMILES
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CACTVS |
3.352 |
Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[C@@H]4CC[C@H](CC4)C(O)=O)n3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(cc(n1)C(=O)NCc2ccc(cc2)F)c3ncn(n3)CC4CCC(CC4)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H26FN5O3/c1-15-10-19(11-21(28-15)23(31)26-12-16-4-8-20(25)9-5-16)22-27-14-30(29-22)13-17-2-6-18(7-3-17)24(32)33/h4-5,8-11,14,17-18H,2-3,6-7,12-13H2,1H3,(H,26,31)(H,32,33)/t17-,18- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PBYUEXSDWHTFAM-IYARVYRRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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59 (33 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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2009-10-29
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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