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Summary Geometry Related PDB entries

0TJ

Summary

Name:	N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide
Formula:	C15 H15 Br4 N3 O3
Formal charge:	0
Formula weight:	604.914 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide
OpenEye OEToolkits	2.0.7	6-[2-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]ethanoylamino]hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1
InChI	InChI	1.06	InChI=1S/C15H15Br4N3O3/c16-10-11(17)13(19)15-14(12(10)18)21-7-22(15)6-8(23)20-5-3-1-2-4-9(24)25/h7H,1-6H2,(H,20,23)(H,24,25)
InChIKey	InChI	1.06	WSKNAZVGFRRIPT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12
SMILES	CACTVS	3.385	OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br
SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br

222415

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