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Summary Geometry Related PDB entries

JU6

Summary

Name:	(8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C24 H26 F N7 O
Formal charge:	0
Formula weight:	447.508 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	2.0.7	5-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-~{N}-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC1CCN(C1)c1cc(NC2CCOCC2)n2nc(cc2n1)c1nc2ccccc2nc1C
InChI	InChI	1.03	InChI=1S/C24H26FN7O/c1-15-24(28-19-5-3-2-4-18(19)26-15)20-12-22-29-21(31-9-6-16(25)14-31)13-23(32(22)30-20)27-17-7-10-33-11-8-17/h2-5,12-13,16-17,27H,6-11,14H2,1H3
InChIKey	InChI	1.03	WJHNQPZRFNFKBI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[C@@H](F)C6
SMILES	CACTVS	3.385	Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[CH](F)C6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CC[C@H](C6)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CCC(C6)F

222415

건을2024-07-10부터공개중

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