Chemical Components in the PDB

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J25 : Summary

Code

J25

One-letter code

X

Molecule name

diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
OpenEye OEToolkits 1.7.2 diethyl 2-(2-thiophen-2-ylethanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

Formula

C19 H22 N2 O5 S2

Formal charge

0

Molecular weight

422.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)N2Cc1sc(c(c1CC2)C(=O)OCC)NC(=O)Cc3sccc3
SMILES CACTVS 3.370 CCOC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OCC
SMILES OpenEye OEToolkits 1.7.2 CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C(=O)OCC
Canonical SMILES CACTVS 3.370 CCOC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OCC
Canonical SMILES OpenEye OEToolkits 1.7.2 CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C(=O)OCC

IUPAC InChI

InChI=1S/C19H22N2O5S2/c1-3-25-18(23)16-13-7-8-21(19(24)26-4-2)11-14(13)28-17(16)20-15(22)10-12-6-5-9-27-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,22)

IUPAC InChI key

ZDMGIZFQKKDWAO-UHFFFAOYSA-N
J25

wwPDB Information

Atom count

50 (28 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