Chemical Components in the PDB

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Y44 : Summary

Code

Y44

One-letter code

X

Molecule name

N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(pyridin-3-ylmethyl)-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

Formula

C16 H18 N4 O2 S

Formal charge

0

Molecular weight

330.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
SMILES CACTVS 3.385 O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3
Canonical SMILES CACTVS 3.385 O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3

IUPAC InChI

InChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)

IUPAC InChI key

QWTHOPVYVVYMKH-UHFFFAOYSA-N
Y44

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-03

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned