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Summary Geometry Related PDB entries

A1ETI

Summary

Name:	4-[(4-hydroxyphenyl)-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]amino]phenol
Formula:	C28 H19 N3 O2 S2
Formal charge:	0
Formula weight:	493.599 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[(4-hydroxyphenyl)-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]amino]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H19N3O2S2/c32-22-11-7-20(8-12-22)31(21-9-13-23(33)14-10-21)19-5-3-18(4-6-19)24-15-16-25(26-2-1-17-34-26)28-27(24)29-35-30-28/h1-17,32-33H
InChIKey	InChI	1.06	OILLLXRDCBCCMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)N(c2ccc(O)cc2)c3ccc(cc3)c4ccc(c5sccc5)c6nsnc46
SMILES	CACTVS	3.385	Oc1ccc(cc1)N(c2ccc(O)cc2)c3ccc(cc3)c4ccc(c5sccc5)c6nsnc46
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(sc1)c2ccc(c3c2nsn3)c4ccc(cc4)N(c5ccc(cc5)O)c6ccc(cc6)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)c2ccc(c3c2nsn3)c4ccc(cc4)N(c5ccc(cc5)O)c6ccc(cc6)O

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