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Summary Geometry Related PDB entries

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Summary

Name:	3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C20 H15 N5 O3
Formal charge:	0
Formula weight:	373.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.4	3-(furan-2-yl)-~{N}-[5-(furan-2-yl)-2-methoxy-phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12nnc(c1c(ncn2)Nc3cc(ccc3OC)c4occc4)c5ccco5
InChI	InChI	1.03	InChI=1S/C20H15N5O3/c1-26-15-7-6-12(14-4-2-8-27-14)10-13(15)23-19-17-18(16-5-3-9-28-16)24-25-20(17)22-11-21-19/h2-11H,1H3,(H2,21,22,23,24,25)
InChIKey	InChI	1.03	ZKGQOANFVSVQMS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5
SMILES	CACTVS	3.385	COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4ccco4)c5ccco5
SMILES	OpenEye OEToolkits	2.0.4	COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4ccco4)c5ccco5

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