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Summary Geometry Related PDB entries

PDB

Summary

Name:	1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C15 H12 Cl F3 N4 O
Formal charge:	0
Formula weight:	356.73 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	1-(2-chlorophenyl)-6-[(2R)-3,3,3-tris(fluoranyl)-2-methyl-propyl]-7H-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl
InChI	InChI	1.03	InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1
InChIKey	InChI	1.03	FFPXPXOAFQCNBS-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F

226707

数据于2024-10-30公开中

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