Chemical Components in the PDB

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JN8 : Summary

Code

JN8

One-letter code

X

Molecule name

cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
OpenEye OEToolkits 1.7.2 cyclopentyl 6-(ethylcarbamoyl)-2-(2-thiophen-2-ylethanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

Formula

C22 H27 N3 O4 S2

Formal charge

0

Molecular weight

461.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC1CCCC1)c2c4c(sc2NC(=O)Cc3sccc3)CN(C(=O)NCC)CC4
SMILES CACTVS 3.370 CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4
SMILES OpenEye OEToolkits 1.7.2 CCNC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1
Canonical SMILES CACTVS 3.370 CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4
Canonical SMILES OpenEye OEToolkits 1.7.2 CCNC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1

IUPAC InChI

InChI=1S/C22H27N3O4S2/c1-2-23-22(28)25-10-9-16-17(13-25)31-20(24-18(26)12-15-8-5-11-30-15)19(16)21(27)29-14-6-3-4-7-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,23,28)(H,24,26)

IUPAC InChI key

TWWIEHZKMVMPFQ-UHFFFAOYSA-N
JN8

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-08

Last modified at

2011-10-21

Status

Released

Obsoleted

Not Assigned