Chemical Components in the PDB

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8DS : Summary

Code

8DS

One-letter code

X

Molecule name

4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-~{N}-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide

Formula

C16 H12 Cl2 N2 O S

Formal charge

0

Molecular weight

351.25 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl

IUPAC InChI

InChI=1S/C16H12Cl2N2OS/c17-11-3-1-10(2-4-11)5-6-20-16(21)14-7-12-13(18)8-19-9-15(12)22-14/h1-4,7-9H,5-6H2,(H,20,21)

IUPAC InChI key

QRJZINDCUNBUGT-UHFFFAOYSA-N
8DS

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-08

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned