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Summary Geometry Related PDB entries

X3L

Summary

Name:	(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
Formula:	C22 H27 N7 O
Formal charge:	0
Formula weight:	405.496 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H27N7O/c1-12(2)29-15(5)21(30)28(6)18-8-7-16(11-19(18)29)24-22-23-10-9-17(25-22)20-13(3)26-27-14(20)4/h7-12,15H,1-6H3,(H,26,27)(H,23,24,25)/t15-/m1/s1
InChIKey	InChI	1.06	QXGVEYHHHIIWTF-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12
SMILES	CACTVS	3.385	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N([C@@H](C(=O)N4C)C)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N(C(C(=O)N4C)C)C(C)C

222926

数据于2024-07-24公开中

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