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Summary Geometry Related PDB entries

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Summary

Name:	2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide
Synonyms:	TAK-285
Formula:	C22 H25 N3 O3
Formal charge:	0
Formula weight:	379.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide
OpenEye OEToolkits	1.7.0	2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-isoquinolin-6-yl]oxyethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)COc3ccc1c(C(=C(N(C1=O)CC(C)C)CN)c2ccccc2)c3
SMILES_CANONICAL	CACTVS	3.370	CC(C)CN1C(=O)c2ccc(OCC(N)=O)cc2C(=C1CN)c3ccccc3
SMILES	CACTVS	3.370	CC(C)CN1C(=O)c2ccc(OCC(N)=O)cc2C(=C1CN)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)CN1C(=C(c2cc(ccc2C1=O)OCC(=O)N)c3ccccc3)CN
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CN1C(=C(c2cc(ccc2C1=O)OCC(=O)N)c3ccccc3)CN
InChI	InChI	1.03	InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
InChIKey	InChI	1.03	GODOFGUHKFCHSR-UHFFFAOYSA-N

226262

PDB entries from 2024-10-16

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