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Summary Geometry Related PDB entries

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Summary

Name:	1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C19 H23 N7 O
Formal charge:	0
Formula weight:	365.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(c4ncccn4)C5)C
InChI	InChI	1.03	InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
InChIKey	InChI	1.03	HJXAXXUTIBEZHT-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](N1C[C@@H](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
SMILES	CACTVS	3.370	C[CH](N1C[CH](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)c5ncccn5
SMILES	OpenEye OEToolkits	1.7.6	CC(C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)c5ncccn5

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건을2024-07-10부터공개중

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