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Summary Geometry Related PDB entries

4CI

Summary

Name:	N-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide
Formula:	C21 H13 N O5 S
Formal charge:	0
Formula weight:	391.397 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H13NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-10,23-24H,(H,22,28)
InChIKey	InChI	1.03	XXJHFVNZDWPRIR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2c(Oc3cc(O)ccc3[C@@]24OC(=O)c5cc(NC=S)ccc45)c1
SMILES	CACTVS	3.385	Oc1ccc2c(Oc3cc(O)ccc3[C]24OC(=O)c5cc(NC=S)ccc45)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1NC=S)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1NC=S)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O

222415

건을2024-07-10부터공개중

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