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Summary Geometry Related PDB entries

W37

Summary

Name:	N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
Formula:	C25 H29 Br N2 O
Formal charge:	0
Formula weight:	453.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3ccc(c2nccc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C
SMILES	CACTVS	3.341	CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@](CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C
SMILES	OpenEye OEToolkits	1.5.0	CN(CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C
InChI	InChI	1.03	InChI=1S/C25H29BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-15,19H,1,4-7,16-18H2,2H3
InChIKey	InChI	1.03	PPLTVWUUFGVURW-UHFFFAOYSA-N

220113

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