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Summary Geometry Related PDB entries

T74

Summary

Name:	N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
Formula:	C29 H38 N8 O
Formal charge:	0
Formula weight:	514.665 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
OpenEye OEToolkits	1.5.0	N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methyl-butyl)-N'-(4-piperazin-1-ylphenyl)pyrazolo[5,4-d]pyrimidine-3,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(nc2)Nc3ccc(cc3)N4CCNCC4
SMILES_CANONICAL	CACTVS	3.341	COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
SMILES	CACTVS	3.341	COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C
InChI	InChI	1.03	InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)
InChIKey	InChI	1.03	RDCUCMDUDZPOOV-UHFFFAOYSA-N

222926

數據於2024-07-24公開中

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