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Summary Geometry Related PDB entries

HDY

Summary

Name:	1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL
Formula:	C23 H26 N6 O2
Formal charge:	0
Formula weight:	418.492 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-1-(dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
OpenEye OEToolkits	1.5.0	(2S)-1-dimethylamino-3-[4-[[4-(2-methylimidazo[3,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC(CN(C)C)COc1ccc(cc1)Nc2nccc(n2)c3c(nc4ccccn34)C
SMILES_CANONICAL	CACTVS	3.341	CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1
SMILES	CACTVS	3.341	CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OC[C@H](CN(C)C)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OCC(CN(C)C)O
InChI	InChI	1.03	InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1
InChIKey	InChI	1.03	VCPXSBULBDYRLT-SFHVURJKSA-N

222624

PDB entries from 2024-07-17

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