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Summary Geometry Related PDB entries

FKJ

Summary

Name:	3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
Formula:	C15 H13 F3 N4 O3
Formal charge:	0
Formula weight:	354.284 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
OpenEye OEToolkits	2.0.6	3-(hydroxymethyl)-1-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]-7~{H}-pyrazolo[3,4-d]pyrimidine-4,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CO
InChI	InChI	1.03	InChI=1S/C15H13F3N4O3/c1-7(8-2-4-9(5-3-8)15(16,17)18)22-12-11(10(6-23)21-22)13(24)20-14(25)19-12/h2-5,7,23H,6H2,1H3,(H2,19,20,24,25)/t7-/m0/s1
InChIKey	InChI	1.03	JEDQNPRRXOGFJA-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](n1nc(CO)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](n1nc(CO)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CO)C(=O)NC(=O)N3
SMILES	OpenEye OEToolkits	2.0.6	CC(c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CO)C(=O)NC(=O)N3

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