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Summary Geometry Related PDB entries

I76

Summary

Name:	3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C25 H22 Cl N5 O
Formal charge:	0
Formula weight:	443.928 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5
InChI	InChI	1.03	InChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
InChIKey	InChI	1.03	MGARWHQGMCYTAL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c5c(N)ncnc15
SMILES	CACTVS	3.370	CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c5c(N)ncnc15
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N

222415

數據於2024-07-10公開中

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