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Summary Geometry Related PDB entries

SCQ

Summary

Name:	3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
Formula:	C18 H14 Br N5
Formal charge:	0
Formula weight:	380.241 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
OpenEye OEToolkits	1.5.0	3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[5,1-f]pyridin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cnn2c1cc(cc2NCc3cncnc3)c4ccccc4
SMILES_CANONICAL	CACTVS	3.341	Brc1cnn2c(NCc3cncnc3)cc(cc12)c4ccccc4
SMILES	CACTVS	3.341	Brc1cnn2c(NCc3cncnc3)cc(cc12)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cc3c(cnn3c(c2)NCc4cncnc4)Br
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cc3c(cnn3c(c2)NCc4cncnc4)Br
InChI	InChI	1.03	InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
InChIKey	InChI	1.03	IBUPHWYGVDAASU-UHFFFAOYSA-N

222624

数据于2024-07-17公开中

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