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Summary Geometry Related PDB entries

KS5

Summary

Name:	1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H16 N6
Formal charge:	0
Formula weight:	304.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.5.0	1-propan-2-yl-3-quinolin-6-yl-pyrazolo[4,5-e]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N
SMILES_CANONICAL	CACTVS	3.341	CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
SMILES	CACTVS	3.341	CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
InChIKey	InChI	1.03	GEZALMMCQYDFML-UHFFFAOYSA-N

222926

数据于2024-07-24公开中

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