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Summary Geometry Related PDB entries

R17

Summary

Name:	ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE
Formula:	C22 H22 Br N O2
Formal charge:	0
Formula weight:	412.32 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3ccc(c1c2ccc(OC/C=C/CN(C\C=C)C)cc2oc1)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(CC=C)C\C=C\COc1ccc2c(occ2c3ccc(Br)cc3)c1
SMILES	CACTVS	3.341	CN(CC=C)CC=CCOc1ccc2c(occ2c3ccc(Br)cc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@](CC=C)C\C=C\COc1ccc2c(c1)occ2c3ccc(cc3)Br
SMILES	OpenEye OEToolkits	1.5.0	CN(CC=C)CC=CCOc1ccc2c(c1)occ2c3ccc(cc3)Br
InChI	InChI	1.03	InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
InChIKey	InChI	1.03	KCNKJCHARANTIP-SNAWJCMRSA-N

224931

数据于2024-09-11公开中

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