0QV

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

Created:	2012-04-18
Last modified:	2012-04-18

Find Related PDB Entry
1 entries where 0QV is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	10

2D diagram of 0QV

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
Systematic Name (OpenEye OEToolkits)	1H-indol-3-yl-(4-oxidanylpiperidin-1-yl)methanethione
Formula	C₁₄ H₁₆ N₂ O S
Molecular Weight	260.355
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	VTQVMVULAOZKHG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	56965954
ChEMBL	CHEMBL2086792

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.