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Summary Geometry Related PDB entries

EE9

Summary

Name:	(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
Formula:	C26 H26 N6 O
Formal charge:	0
Formula weight:	438.524 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H26N6O/c1-16(2)32-17(3)25(33)31(4)23-10-9-19(13-24(23)32)29-26-28-12-11-22(30-26)21-15-27-14-18-7-5-6-8-20(18)21/h5-17H,1-4H3,(H,28,29,30)/t17-/m1/s1
InChIKey	InChI	1.03	SBOSVLRBKPEZMQ-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
SMILES	CACTVS	3.385	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4cncc5c4cccc5)C
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4cncc5c4cccc5)C

222415

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