Chemical Components in the PDB

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D46 : Summary

Code

D46

One-letter code

X

Molecule name

N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
OpenEye OEToolkits 1.7.2 (5R)-N-[2-[[(5-chloranylthiophen-2-yl)carbonylamino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

Formula

C20 H19 Cl N4 O2 S2

Formal charge

0

Molecular weight

446.973 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)CN(CC4)C
SMILES CACTVS 3.370 CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.2 CN1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1
Canonical SMILES CACTVS 3.370 CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.2 C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1

IUPAC InChI

InChI=1S/C20H19ClN4O2S2/c1-25-9-8-14-16(11-25)29-20(24-14)19(27)23-13-5-3-2-4-12(13)10-22-18(26)15-6-7-17(21)28-15/h2-7H,8-11H2,1H3,(H,22,26)(H,23,27)

IUPAC InChI key

LMUFNFLXBDOGET-UHFFFAOYSA-N
D46

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-28

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned