Chemical Components in the PDB

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O25 : Summary

Code

O25

One-letter code

X

Molecule name

2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.7.0 2-[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Formula

C18 H22 F3 N5 O2 S

Formal charge

0

Molecular weight

429.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
SMILES CACTVS 3.370 CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
Canonical SMILES CACTVS 3.370 CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N

IUPAC InChI

InChI=1S/C18H22F3N5O2S/c1-2-23-7-10-8-26(25-15(10)18(19,20)21)9-13(27)24-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8,23H,2-7,9H2,1H3,(H2,22,28)(H,24,27)

IUPAC InChI key

MEANENDBNRVQSP-UHFFFAOYSA-N
O25

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned