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Summary Geometry Related PDB entries

P2X

Summary

Name:	2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
Formula:	C16 H16 N6 O
Formal charge:	0
Formula weight:	308.338 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
OpenEye OEToolkits	1.7.6	2-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N
InChI	InChI	1.03	InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
InChIKey	InChI	1.03	MFAQYJIYDMLAIM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
SMILES	CACTVS	3.370	CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N

222415

數據於2024-07-10公開中

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