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Summary Geometry Related PDB entries

A1H6E

Summary

Name:	7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine
Synonyms:	GW2331
Formula:	C28 H27 Cl2 N3 O2 S2
Formal charge:	0
Formula weight:	572.569 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2
InChIKey	InChI	1.06	VURJSCMKSUQVTA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
SMILES	CACTVS	3.385	Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O)c5ccc6c(c5)sc(n6)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O)c5ccc6c(c5)sc(n6)Cl

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