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Summary Geometry Related PDB entries

R19

Summary

Name:	ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN
Formula:	C24 H28 Br N O2
Formal charge:	0
Formula weight:	442.389 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
OpenEye OEToolkits	1.5.0	6-[[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy]-N-methyl-N-prop-2-enyl-hexan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3ccc(c1c2ccc(OCCCCCCN(C\C=C)C)cc2oc1)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C
SMILES	CACTVS	3.341	CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@](CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C
SMILES	OpenEye OEToolkits	1.5.0	CN(CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C
InChI	InChI	1.03	InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
InChIKey	InChI	1.03	JYNZIOFUHBJABQ-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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