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Summary Geometry Related PDB entries

A1CXP

Summary

Name:	(2,5-dihydroxy-4-methoxyphenyl)(6-hydroxy-5-methoxy-1,3-benzothiazol-2-yl)methanone
Formula:	C16 H13 N O6 S
Formal charge:	0
Formula weight:	347.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2,5-dihydroxy-4-methoxyphenyl)(6-hydroxy-5-methoxy-1,3-benzothiazol-2-yl)methanone
OpenEye OEToolkits	3.1.0.0	[4-methoxy-2,5-bis(oxidanyl)phenyl]-(5-methoxy-6-oxidanyl-1,3-benzothiazol-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc(c(O)cc1OC)C(=O)c1nc2cc(OC)c(O)cc2s1
InChI	InChI	1.06	InChI=1S/C16H13NO6S/c1-22-12-4-8-14(6-11(12)20)24-16(17-8)15(21)7-3-10(19)13(23-2)5-9(7)18/h3-6,18-20H,1-2H3
InChIKey	InChI	1.06	GRVVGHXFALPCPB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(O)c(cc1O)C(=O)c2sc3cc(O)c(OC)cc3n2
SMILES	CACTVS	3.385	COc1cc(O)c(cc1O)C(=O)c2sc3cc(O)c(OC)cc3n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc2c(cc1O)sc(n2)C(=O)c3cc(c(cc3O)OC)O
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc2c(cc1O)sc(n2)C(=O)c3cc(c(cc3O)OC)O

251422

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