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Summary Geometry Related PDB entries

JRJ

Summary

Name:	4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine
Formula:	C14 H15 Br4 N7
Formal charge:	0
Formula weight:	600.932 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{4-[2-(4,5,6,7-tetrabromo-2H-benzotriazol-2-yl)ethyl]-1H-1,2,3-triazol-1-yl}butan-1-amine
OpenEye OEToolkits	1.9.2	4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)CCCCN
InChI	InChI	1.03	InChI=1S/C14H15Br4N7/c15-9-10(16)12(18)14-13(11(9)17)21-25(22-14)6-3-8-7-24(23-20-8)5-2-1-4-19/h7H,1-6,19H2
InChIKey	InChI	1.03	KAIWWTMLTRXFON-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
SMILES	CACTVS	3.385	NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br
SMILES	OpenEye OEToolkits	1.9.2	c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br

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