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Summary Geometry Related PDB entries

1EJ

Summary

Name:	3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
Formula:	C17 H9 Cl F N3 O2 S2
Formal charge:	0
Formula weight:	405.854 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits	1.7.6	3-chloranyl-6-[3-(4-fluorophenyl)-5-sulfanyl-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)c4nnc(S)n4c3ccc2c(sc(c2Cl)C(=O)O)c3
InChI	InChI	1.03	InChI=1S/C17H9ClFN3O2S2/c18-13-11-6-5-10(7-12(11)26-14(13)16(23)24)22-15(20-21-17(22)25)8-1-3-9(19)4-2-8/h1-7H,(H,21,25)(H,23,24)
InChIKey	InChI	1.03	PNSKQUARDFXFAX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F)cc4
SMILES	CACTVS	3.370	OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2nnc(n2c3ccc4c(c3)sc(c4Cl)C(=O)O)S)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2nnc(n2c3ccc4c(c3)sc(c4Cl)C(=O)O)S)F

221716

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