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Summary Geometry Related PDB entries

SCJ

Summary

Name:	3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-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-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	1.5.0	3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[5,1-b]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4
SMILES_CANONICAL	CACTVS	3.341	Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
SMILES	CACTVS	3.341	Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4
InChI	InChI	1.03	InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
InChIKey	InChI	1.03	SMIZFGZXFDGISG-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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