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Summary Geometry Related PDB entries

X55

Summary

Name:	(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
Formula:	C17 H16 Br N O3 S
Formal charge:	0
Formula weight:	394.283 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
OpenEye OEToolkits	1.6.1	(2R)-2-(2-bromo-4-hydroxy-5-methoxy-phenyl)-3-(phenylmethyl)-1,3-thiazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br
SMILES_CANONICAL	CACTVS	3.352	COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
SMILES	CACTVS	3.352	COc1cc([CH]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2)Cc3ccccc3
SMILES	OpenEye OEToolkits	1.7.0	COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C17H16BrNO3S/c1-22-15-7-12(13(18)8-14(15)20)17-19(16(21)10-23-17)9-11-5-3-2-4-6-11/h2-8,17,20H,9-10H2,1H3/t17-/m1/s1
InChIKey	InChI	1.03	IHRIZEYEEMHXFS-QGZVFWFLSA-N

236060

PDB entries from 2025-05-14

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