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Summary Geometry Related PDB entries

A1AO3

Summary

Name:	(4S)-2-[(R)-(3,5-dimethyl-1-benzothiophen-2-yl)(phenyl)methyl]-3-hydroxy-4-methyl-4-phenylcyclobut-2-en-1-one
Formula:	C28 H24 O2 S
Formal charge:	0
Formula weight:	424.554 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-2-[(R)-(3,5-dimethyl-1-benzothiophen-2-yl)(phenyl)methyl]-3-hydroxy-4-methyl-4-phenylcyclobut-2-en-1-one
OpenEye OEToolkits	2.0.7	(4~{S})-2-[(~{R})-(3,5-dimethyl-1-benzothiophen-2-yl)-phenyl-methyl]-4-methyl-3-oxidanyl-4-phenyl-cyclobut-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1=C(C(=O)C1(C)c1ccccc1)C(c1sc2ccc(C)cc2c1C)c1ccccc1
InChI	InChI	1.06	InChI=1S/C28H24O2S/c1-17-14-15-22-21(16-17)18(2)25(31-22)23(19-10-6-4-7-11-19)24-26(29)28(3,27(24)30)20-12-8-5-9-13-20/h4-16,23,29H,1-3H3/t23-,28+/m1/s1
InChIKey	InChI	1.06	IJNJEVPGHNANEV-LXFBAYGMSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2sc([C@H](c3ccccc3)C4=C(O)[C@@](C)(C4=O)c5ccccc5)c(C)c2c1
SMILES	CACTVS	3.385	Cc1ccc2sc([CH](c3ccccc3)C4=C(O)[C](C)(C4=O)c5ccccc5)c(C)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)c(c(s2)[C@H](c3ccccc3)C4=C([C@](C4=O)(C)c5ccccc5)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)c(c(s2)C(c3ccccc3)C4=C(C(C4=O)(C)c5ccccc5)O)C

251801

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