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Summary Geometry Related PDB entries

D05

Summary

Name:	6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE
Synonyms:	DIN-232305
Formula:	C20 H15 Cl3 N4 O3
Formal charge:	0
Formula weight:	465.717 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	1.5.0	6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[4,5-e]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(Cl)cc(Cl)c1n4nc(c2c4N=C(NC2=O)Cc3ccc(O)c(O)c3)CC
SMILES_CANONICAL	CACTVS	3.341	CCc1nn(c2N=C(Cc3ccc(O)c(O)c3)NC(=O)c12)c4c(Cl)cc(Cl)cc4Cl
SMILES	CACTVS	3.341	CCc1nn(c2N=C(Cc3ccc(O)c(O)c3)NC(=O)c12)c4c(Cl)cc(Cl)cc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1c2c(n(n1)c3c(cc(cc3Cl)Cl)Cl)N=C(NC2=O)Cc4ccc(c(c4)O)O
SMILES	OpenEye OEToolkits	1.5.0	CCc1c2c(n(n1)c3c(cc(cc3Cl)Cl)Cl)N=C(NC2=O)Cc4ccc(c(c4)O)O
InChI	InChI	1.03	InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
InChIKey	InChI	1.03	OPRAIFVPXXVXDL-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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