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Summary Geometry Related PDB entries

3GS

Summary

Name:	dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide
Formula:	C16 H14 F N O5 S
Formal charge:	0
Formula weight:	351.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide
OpenEye OEToolkits	1.7.6	dimethyl (2R)-5-(3-fluorophenyl)-2-oxidanylidene-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S2Cc1c(c(c(n1C2)c3cccc(F)c3)C(=O)OC)C(=O)OC
InChI	InChI	1.03	InChI=1S/C16H14FNO5S/c1-22-15(19)12-11-7-24(21)8-18(11)14(13(12)16(20)23-2)9-4-3-5-10(17)6-9/h3-6H,7-8H2,1-2H3/t24-/m1/s1
InChIKey	InChI	1.03	KCIMLJNZZQRAFE-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1c2C[S@@](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC
SMILES	CACTVS	3.385	COC(=O)c1c2C[S](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)C[S@](=O)C2
SMILES	OpenEye OEToolkits	1.7.6	COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)CS(=O)C2

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