0QW

(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione

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

Find Related PDB Entry
1 entries where 0QW 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	27
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	6

2D diagram of 0QW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
Systematic Name (OpenEye OEToolkits)	(2-hydroxyphenyl)-pyrrolidin-1-yl-methanethione
Formula	C₁₁ H₁₃ N O S
Molecular Weight	207.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S=C(c1c(O)cccc1)N2CCCC2
SMILES	CACTVS	3.370	Oc1ccccc1C(=S)N2CCCC2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=S)N2CCCC2)O
Canonical SMILES	CACTVS	3.370	Oc1ccccc1C(=S)N2CCCC2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=S)N2CCCC2)O
InChI	InChI	1.03	InChI=1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2
InChIKey	InChI	1.03	QIKLOVZAPGSYNO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	551134
ChEMBL	CHEMBL1606182

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.