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Summary Geometry Related PDB entries

VV9

Summary

Name:	(2~{S})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
Synonyms:	BMS-986122
Formula:	C16 H15 Br Cl N O3 S2
Formal charge:	0
Formula weight:	448.782 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H15BrClNO3S2/c1-22-15-7-2-11(10-14(15)17)16-19(8-9-23-16)24(20,21)13-5-3-12(18)4-6-13/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1
InChIKey	InChI	1.06	PNGJPVDGZNPZHY-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1Br)[C@@H]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	COc1ccc(cc1Br)[CH]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1Br)[C@H]2N(CCS2)S(=O)(=O)c3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1Br)C2N(CCS2)S(=O)(=O)c3ccc(cc3)Cl

222415

PDB entries from 2024-07-10

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