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- ChemComp-3EK: trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3EK
NameName: trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid
Synonyms: (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyridin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid

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Chemical information

Composition
Formula: C24H26FN5O3 / Number of atoms: 59 / Formula weight: 451.493 / Formal charge: 0
Others

3kek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3EK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KEK
History
Create componentOct 29, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02Fc1ccc(cc1)CNC(=O)c4nc(cc(c2ncn(n2)CC3CCC(C(=O)O)CC3)c4)C
CACTVS 3.352Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[CH]4CC[CH](CC4)C(O)=O)n3
OpenEye OEToolkits 1.7.0Cc1cc(cc(n1)C(=O)NCc2ccc(cc2)F)c3ncn(n3)CC4CCC(CC4)C(=O)O

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SMILES CANONICAL

CACTVS 3.352Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[C@@H]4CC[C@H](CC4)C(O)=O)n3
OpenEye OEToolkits 1.7.0Cc1cc(cc(n1)C(=O)NCc2ccc(cc2)F)c3ncn(n3)CC4CCC(CC4)C(=O)O

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InChI

InChI 1.03InChI=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-

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InChIKey

InChI 1.03PBYUEXSDWHTFAM-IYARVYRRSA-N

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SYSTEMATIC NAME

ACDLabs 11.02trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid
OpenEye OEToolkits 1.6.14-[[3-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-pyridin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3kek:
Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound

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