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Summary Geometry Related PDB entries

RO9

Summary

Name:	1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine
Formula:	C20 H18 N4 O
Formal charge:	0
Formula weight:	330.383 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine
OpenEye OEToolkits	1.7.6	1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(c1cccc(OC)c1)c4c(cc2Nc3nnc(c3)C)cccc4
InChI	InChI	1.03	InChI=1S/C20H18N4O/c1-13-10-19(24-23-13)21-18-12-14-6-3-4-9-17(14)20(22-18)15-7-5-8-16(11-15)25-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKey	InChI	1.03	IREPAVPIORVYOI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc24
SMILES	CACTVS	3.370	COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(n[nH]1)Nc2cc3ccccc3c(n2)c4cccc(c4)OC
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(n[nH]1)Nc2cc3ccccc3c(n2)c4cccc(c4)OC

223790

数据于2024-08-14公开中

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