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Summary Geometry Related PDB entries

Q41

Summary

Name:	2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
Formula:	C30 H32 F N4 O3
Formal charge:	1
Formula weight:	515.598 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
OpenEye OEToolkits	2.0.7	7-[(2-azanyl-3-methyl-imidazol-1-ium-1-yl)methyl]-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)-3,4-dihydroisoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc[n+](Cc2cc(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)c1N
InChI	InChI	1.06	InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3/p+1
InChIKey	InChI	1.06	PKONCIPMLLIAIL-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1
SMILES	CACTVS	3.385	COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1c2cc(cc3c2CCN(C3=O)Cc4cc(cc(c4)OC)OC)C[n+]5ccn(c5N)C)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1c2cc(cc3c2CCN(C3=O)Cc4cc(cc(c4)OC)OC)C[n+]5ccn(c5N)C)F

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