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Summary Geometry Related PDB entries

KV9

Summary

Name:	7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
Formula:	C26 H23 N3 O6 S
Formal charge:	0
Formula weight:	505.542 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
OpenEye OEToolkits	2.0.7	7-(5-morpholin-4-yl-7-oxidanylidene-thieno[3,2-b]pyran-3-yl)-~{N}-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1CCOc2c1cc(cc2C(=O)NCc3cnccc3)c4c5OC(=CC(=O)c5sc4)N6CCOCC6
InChI	InChI	1.03	InChI=1S/C26H23N3O6S/c30-20-12-22(29-4-6-32-7-5-29)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(31)28-14-16-2-1-3-27-13-16/h1-3,10-13,15H,4-9,14H2,(H,28,31)
InChIKey	InChI	1.03	ZMMQGCYUYDMFPB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCOCC6
SMILES	CACTVS	3.385	O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCOCC6
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCOCC6

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