Chemical Components in the PDB

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EN6 : Summary

Code

EN6

One-letter code

X

Molecule name

N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide

Formula

C24 H22 F3 N3 O3 S

Formal charge

0

Molecular weight

489.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO
Canonical SMILES CACTVS 3.385 Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO

IUPAC InChI

InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)

IUPAC InChI key

VJMRKWPMFQGIPI-UHFFFAOYSA-N
EN6

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-16

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned