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Summary Geometry Related PDB entries

CT6

Summary

Name:	(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[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	5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium
OpenEye OEToolkits	3.1.0.0	5-(3-bromophenyl)-~{N}-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc4cccc(c1nc3[n+](c(c1)NCc2ccncc2)ncc3)c4
InChI	InChI	1.03	InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
InChIKey	InChI	1.03	WSIQKQLAGWVKSL-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2
SMILES	CACTVS	3.385	Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)Br)c2cc(n3c(n2)ccn3)NCc4ccncc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)Br)c2cc(n3c(n2)ccn3)NCc4ccncc4

218500

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