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Summary Geometry Related PDB entries

FKG

Summary

Name:	3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C16 H15 F3 N4 O2
Formal charge:	0
Formula weight:	352.311 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	2.0.6	3-(hydroxymethyl)-6-methyl-1-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(C)=N3)CO
InChI	InChI	1.03	InChI=1S/C16H15F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h3-6,8,24H,7H2,1-2H3,(H,20,21,25)/t8-/m0/s1
InChIKey	InChI	1.03	WOPONWMJGIDXSF-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=Nc2c(c(nn2[C@@H](C)c3ccc(cc3)C(F)(F)F)CO)C(=O)N1
SMILES	OpenEye OEToolkits	2.0.6	CC1=Nc2c(c(nn2C(C)c3ccc(cc3)C(F)(F)F)CO)C(=O)N1

218500

數據於2024-04-17公開中

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