Chemical Components in the PDB

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3EK : Summary

Code

3EK

One-letter code

X

Molecule name

trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid
OpenEye OEToolkits 1.6.1 4-[[3-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-pyridin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexane-1-carboxylic acid

Formula

C24 H26 F N5 O3

Formal charge

0

Molecular weight

451.493 Da

SMILES

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

IUPAC InChI

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

PBYUEXSDWHTFAM-IYARVYRRSA-N
3EK

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-29

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned