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Summary Geometry Related PDB entries

A1H6G

Summary

Name:	~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine
Formula:	C29 H30 Cl N3 O2 S2
Formal charge:	0
Formula weight:	552.15 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H30ClN3O2S2/c1-20-32-27-10-8-24(16-28(27)36-20)37(34,35)33-13-11-29(12-14-33)17-23(18-29)31-19-21-7-9-25(26(30)15-21)22-5-3-2-4-6-22/h2-10,15-16,23,31H,11-14,17-19H2,1H3
InChIKey	InChI	1.06	KGQFEPCEZKSRQT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
SMILES	CACTVS	3.385	Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6

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