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Summary Geometry Related PDB entries

A1EF5

Summary

Name:	3-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino]thiophene-2-carboxylic acid
Formula:	C16 H13 Cl2 N3 O2 S
Formal charge:	0
Formula weight:	382.264 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]thiophene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H13Cl2N3O2S/c1-7-13(8(2)21-20-7)9-5-10(17)14(11(18)6-9)19-12-3-4-24-15(12)16(22)23/h3-6,19H,1-2H3,(H,20,21)(H,22,23)
InChIKey	InChI	1.06	LPPYVZNSYHOKKW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccsc3C(O)=O)c(Cl)c2
SMILES	CACTVS	3.385	Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccsc3C(O)=O)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n[nH]1)C)c2cc(c(c(c2)Cl)Nc3ccsc3C(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n[nH]1)C)c2cc(c(c(c2)Cl)Nc3ccsc3C(=O)O)Cl

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