Chemical Components in the PDB

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O30 : Summary

Code

O30

One-letter code

X

Molecule name

N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.7.0 N-(3-azanylpropyl)-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Formula

C22 H28 F3 N5 O2 S

Formal charge

0

Molecular weight

483.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)NCCCN)CCCC4
SMILES CACTVS 3.370 NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
SMILES OpenEye OEToolkits 1.7.0 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCN)C(F)(F)F)C1
Canonical SMILES CACTVS 3.370 NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
Canonical SMILES OpenEye OEToolkits 1.7.0 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCN)C(F)(F)F)C1

IUPAC InChI

InChI=1S/C22H28F3N5O2S/c23-22(24,25)19-13-6-1-3-8-15(13)30(29-19)12-17(31)28-21-18(20(32)27-11-5-10-26)14-7-2-4-9-16(14)33-21/h1-12,26H2,(H,27,32)(H,28,31)

IUPAC InChI key

PLZLSUZBJUOGBC-UHFFFAOYSA-N
O30

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned