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Summary Geometry Related PDB entries

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Summary

Name:	[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
Formula:	C16 H11 Cl N4 O2 S2
Formal charge:	0
Formula weight:	390.867 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
OpenEye OEToolkits	1.9.2	2-[(7S)-6-(4-chlorophenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccc(C1=Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4
InChI	InChI	1.03	InChI=1S/C16H11ClN4O2S2/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1
InChIKey	InChI	1.03	PIDZXRXAOSMZRQ-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@@H]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
SMILES	CACTVS	3.385	OC(=O)C[CH]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(sc1)c2nnc3n2N=C([C@@H](S3)CC(=O)O)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(sc1)c2nnc3n2N=C(C(S3)CC(=O)O)c4ccc(cc4)Cl

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