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Summary Geometry Related PDB entries

2H1

Summary

Name:	3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C25 H24 N6 O
Formal charge:	0
Formula weight:	424.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	3-(8-methyl-2-phenylmethoxy-quinolin-6-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c5cc4ccc(OCc3ccccc3)nc4c(c5)C)C(C)C)N
InChI	InChI	1.03	InChI=1S/C25H24N6O/c1-15(2)31-25-21(24(26)27-14-28-25)23(30-31)19-11-16(3)22-18(12-19)9-10-20(29-22)32-13-17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28)
InChIKey	InChI	1.03	QJSJMPRJBAGLJO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1nc(c2cc(C)c3nc(OCc4ccccc4)ccc3c2)c5c(N)ncnc15
SMILES	CACTVS	3.385	CC(C)n1nc(c2cc(C)c3nc(OCc4ccccc4)ccc3c2)c5c(N)ncnc15
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(cc2c1nc(cc2)OCc3ccccc3)c4c5c(ncnc5n(n4)C(C)C)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc2c1nc(cc2)OCc3ccccc3)c4c5c(ncnc5n(n4)C(C)C)N

222415

건을2024-07-10부터공개중

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