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Summary Geometry Related PDB entries

A1ITR

Summary

Name:	4-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoylamino]benzoic acid
Synonyms:	4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
Formula:	C19 H14 N4 O4 S
Formal charge:	0
Formula weight:	394.404 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[2-[[5-(1~{H}-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H14N4O4S/c24-16(21-12-7-5-11(6-8-12)18(25)26)10-28-19-23-22-17(27-19)14-9-20-15-4-2-1-3-13(14)15/h1-9,20H,10H2,(H,21,24)(H,25,26)
InChIKey	InChI	1.06	DHEYLYPADJBRNO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(NC(=O)CSc2oc(nn2)c3c[nH]c4ccccc34)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(NC(=O)CSc2oc(nn2)c3c[nH]c4ccccc34)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3nnc(o3)SCC(=O)Nc4ccc(cc4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3nnc(o3)SCC(=O)Nc4ccc(cc4)C(=O)O

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