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Summary Geometry Related PDB entries

QCY

Summary

Name:	2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
Formula:	C26 H22 N2 O S2
Formal charge:	2
Formula weight:	442.596 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
OpenEye OEToolkits	2.0.6	2,4-bis[(~{E})-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c45sc(\C=C\c3cc(C=[C@H]c2sc1ccccc1[n+]2C)ccc3O)[n+](c4cccc5)C
InChI	InChI	1.03	InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1
InChIKey	InChI	1.03	ZYZHFHLUSJZEIK-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	C[n+]1c(sc2ccccc12)/C=C/c3ccc(O)c(/C=C/c4sc5ccccc5[n+]4C)c3
SMILES	CACTVS	3.385	C[n+]1c(sc2ccccc12)C=Cc3ccc(O)c(C=Cc4sc5ccccc5[n+]4C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[n+]1c2ccccc2sc1/C=C/c3ccc(c(c3)/C=C/c4[n+](c5ccccc5s4)C)O
SMILES	OpenEye OEToolkits	2.0.6	C[n+]1c2ccccc2sc1C=Cc3ccc(c(c3)C=Cc4[n+](c5ccccc5s4)C)O

222415

數據於2024-07-10公開中

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