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Summary Geometry Related PDB entries

QBL

Summary

Name:	1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
Formula:	C24 H23 Cl N4 O2 S
Formal charge:	0
Formula weight:	466.983 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
OpenEye OEToolkits	2.0.7	1-[[7-[1-(azetidin-3-yl)-6-chloranyl-3,4-dihydro-2~{H}-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c2c(c1)CCCN2C1CNC1
InChI	InChI	1.03	InChI=1S/C24H23ClN4O2S/c25-15-8-14-2-1-7-28(16-11-26-12-16)23(14)19(9-15)18-5-6-27-20-10-17(32-24(18)20)13-29-21(30)3-4-22(29)31/h5-6,8-10,16,26H,1-4,7,11-13H2
InChIKey	InChI	1.03	JLINGJINOLLCFE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc2CCCN(C3CNC3)c2c(c1)c4ccnc5cc(CN6C(=O)CCC6=O)sc45
SMILES	CACTVS	3.385	Clc1cc2CCCN(C3CNC3)c2c(c1)c4ccnc5cc(CN6C(=O)CCC6=O)sc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnc2cc(sc2c1c3cc(cc4c3N(CCC4)C5CNC5)Cl)CN6C(=O)CCC6=O
SMILES	OpenEye OEToolkits	2.0.7	c1cnc2cc(sc2c1c3cc(cc4c3N(CCC4)C5CNC5)Cl)CN6C(=O)CCC6=O

222415

건을2024-07-10부터공개중

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