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0QV : Summary

Code

0QV

One-letter code

X

Molecule name

(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
OpenEye OEToolkits 1.7.6 1H-indol-3-yl-(4-oxidanylpiperidin-1-yl)methanethione

Formula

C14 H16 N2 O S

Formal charge

0

Molecular weight

260.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(c2c1ccccc1nc2)N3CCC(O)CC3
SMILES CACTVS 3.370 OC1CCN(CC1)C(=S)c2c[nH]c3ccccc23
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O
Canonical SMILES CACTVS 3.370 OC1CCN(CC1)C(=S)c2c[nH]c3ccccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O

IUPAC InChI

InChI=1S/C14H16N2OS/c17-10-5-7-16(8-6-10)14(18)12-9-15-13-4-2-1-3-11(12)13/h1-4,9-10,15,17H,5-8H2

IUPAC InChI key

VTQVMVULAOZKHG-UHFFFAOYSA-N
0QV

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-18

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned