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Summary Geometry Related PDB entries

X6G

Summary

Name:	1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Formula:	C20 H24 N6 O
Formal charge:	0
Formula weight:	364.444 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
OpenEye OEToolkits	1.9.2	1-[[1-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-3-methyl-pyrazol-4-yl]methyl]azetidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc4cc(cc(c4)C)C
InChI	InChI	1.03	InChI=1S/C20H24N6O/c1-13-6-14(2)8-17(7-13)22-20-21-5-4-19(23-20)26-10-16(15(3)24-26)9-25-11-18(27)12-25/h4-8,10,18,27H,9,11-12H2,1-3H3,(H,21,22,23)
InChIKey	InChI	1.03	OQBGPKGYCQBCOV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1
SMILES	CACTVS	3.385	Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)Nc2nccc(n2)n3cc(c(n3)C)CN4CC(C4)O)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)Nc2nccc(n2)n3cc(c(n3)C)CN4CC(C4)O)C

227344

건을2024-11-13부터공개중

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