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Summary Geometry Related PDB entries

322

Summary

Name:	[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
Formula:	C14 H13 Br2 N O5 S2
Formal charge:	0
Formula weight:	499.195 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
OpenEye OEToolkits	1.5.0	2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxy-phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CN1C(=O)C(SC1=S)Cc2cc(OCC)c(O)c(Br)c2Br
SMILES_CANONICAL	CACTVS	3.341	CCOc1cc(C[C@H]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O
SMILES	CACTVS	3.341	CCOc1cc(C[CH]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1cc(c(c(c1O)Br)Br)C[C@@H]2C(=O)N(C(=S)S2)CC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CCOc1cc(c(c(c1O)Br)Br)CC2C(=O)N(C(=S)S2)CC(=O)O
InChI	InChI	1.03	InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
InChIKey	InChI	1.03	ABQHPGHMYXJJIV-MRVPVSSYSA-N

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건을2024-08-07부터공개중

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