Chemical Components in the PDB

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DC7 : Summary

Code

DC7

One-letter code

X

Molecule name

4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
OpenEye OEToolkits 2.0.6 4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

Formula

C16 H22 N4 O S

Formal charge

0

Molecular weight

318.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C
SMILES CACTVS 3.385 CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3
SMILES OpenEye OEToolkits 2.0.6 CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O
Canonical SMILES CACTVS 3.385 CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O

IUPAC InChI

InChI=1S/C16H22N4OS/c1-20(10-13-3-2-6-18-9-13)11-15-19-14(12-22-15)16(21)4-7-17-8-5-16/h2-3,6,9,12,17,21H,4-5,7-8,10-11H2,1H3

IUPAC InChI key

QKMHFIHZICPGSU-UHFFFAOYSA-N
DC7

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-23

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned