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Summary Geometry Related PDB entries

SCF

Summary

Name:	5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C18 H14 F N5
Formal charge:	0
Formula weight:	319.336 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	1.5.0	5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[5,1-b]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccccc4c2nc1ccnn1c(c2)NCc3ccncc3
SMILES_CANONICAL	CACTVS	3.341	Fc1ccccc1c2cc(NCc3ccncc3)n4nccc4n2
SMILES	CACTVS	3.341	Fc1ccccc1c2cc(NCc3ccncc3)n4nccc4n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)c2cc(n3c(n2)ccn3)NCc4ccncc4)F
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)c2cc(n3c(n2)ccn3)NCc4ccncc4)F
InChI	InChI	1.03	InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2
InChIKey	InChI	1.03	ZAIYYXVHGBMLEC-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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