Chemical Components in the PDB

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JN4 : Summary

Code

JN4

One-letter code

X

Molecule name

ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
OpenEye OEToolkits 1.7.2 ethenyl 6-(ethenylcarbamoyl)-2-(2-phenylethanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

Formula

C21 H21 N3 O4 S

Formal charge

0

Molecular weight

411.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O\C=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(=O)N\C=C)CC3
SMILES CACTVS 3.370 C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
SMILES OpenEye OEToolkits 1.7.2 C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1
Canonical SMILES CACTVS 3.370 C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
Canonical SMILES OpenEye OEToolkits 1.7.2 C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1

IUPAC InChI

InChI=1S/C21H21N3O4S/c1-3-22-21(27)24-11-10-15-16(13-24)29-19(18(15)20(26)28-4-2)23-17(25)12-14-8-6-5-7-9-14/h3-9H,1-2,10-13H2,(H,22,27)(H,23,25)

IUPAC InChI key

WQVFFOUZABKGIL-UHFFFAOYSA-N
JN4

wwPDB Information

Atom count

50 (29 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