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Summary Geometry Related PDB entries

VSH

Summary

Name:	tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
Formula:	C20 H26 N6 O3
Formal charge:	0
Formula weight:	398.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
OpenEye OEToolkits	1.7.6	tert-butyl N-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC
InChI	InChI	1.03	InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)
InChIKey	InChI	1.03	LVOBTCONHRNJJA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
SMILES	CACTVS	3.370	COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N

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數據於2024-07-10公開中

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