3XG

ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate

Created:	2014-12-04
Last modified:	2015-02-11

Find Related PDB Entry
1 entries where 3XG 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	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	10

2D diagram of 3XG

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate
Systematic Name (OpenEye OEToolkits)	ethyl 2-[[4-oxidanylidene-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]ethanoate
Formula	C₂₁ H₂₅ N₃ O₃ S₂
Molecular Weight	431.572
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)CSC2=Nc1c4c(sc1C(=O)N2CCCN3CCCC3)cccc4
SMILES	CACTVS	3.385	CCOC(=O)CSC1=Nc2c(sc3ccccc23)C(=O)N1CCCN4CCCC4
SMILES	OpenEye OEToolkits	1.9.2	CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4CCCC4
Canonical SMILES	CACTVS	3.385	CCOC(=O)CSC1=Nc2c(sc3ccccc23)C(=O)N1CCCN4CCCC4
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4CCCC4
InChI	InChI	1.03	InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3
InChIKey	InChI	1.03	SKDRHRAYBYQVNU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3416562
PubChem	5049161
ChEMBL	CHEMBL3416562

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.