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Summary Geometry Related PDB entries

ZVP

Summary

Name:	7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
Formula:	C26 H24 N4 O5 S
Formal charge:	0
Formula weight:	504.558 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[7-oxo-5-(piperazin-1-yl)-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-(7-oxidanylidene-5-piperazin-1-yl-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	C6Oc1c(cc(cc1C(NCc2cnccc2)=O)c5c4c(C(C=C(N3CCNCC3)O4)=O)sc5)OC6
InChI	InChI	1.03	InChI=1S/C26H24N4O5S/c31-20-12-22(30-6-4-27-5-7-30)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(32)29-14-16-2-1-3-28-13-16/h1-3,10-13,15,27H,4-9,14H2,(H,29,32)
InChIKey	InChI	1.03	AECKABHTJWABMG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCNCC6
SMILES	CACTVS	3.385	O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCNCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCNCC6
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCNCC6

223790

건을2024-08-14부터공개중

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