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Summary Geometry Related PDB entries

3XG

Summary

Name:	ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate
Formula:	C21 H25 N3 O3 S2
Formal charge:	0
Formula weight:	431.572 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate
OpenEye OEToolkits	1.9.2	ethyl 2-[[4-oxidanylidene-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)CSC2=Nc1c4c(sc1C(=O)N2CCCN3CCCC3)cccc4
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
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)CSC1=Nc2c(sc3ccccc23)C(=O)N1CCCN4CCCC4
SMILES	CACTVS	3.385	CCOC(=O)CSC1=Nc2c(sc3ccccc23)C(=O)N1CCCN4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4CCCC4
SMILES	OpenEye OEToolkits	1.9.2	CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4CCCC4

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PDB entries from 2024-07-17

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