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Summary Geometry Related PDB entries

A1ENX

Summary

Name:	[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]-1,3-thiazol-5-yl]-piperazin-1-yl-methanone
Formula:	C19 H16 F N7 O S2
Formal charge:	0
Formula weight:	441.505 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]-1,3-thiazol-5-yl]-piperazin-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H16FN7OS2/c20-12-8-22-18(25-16(12)11-1-2-14-13(7-11)24-10-29-14)26-19-23-9-15(30-19)17(28)27-5-3-21-4-6-27/h1-2,7-10,21H,3-6H2,(H,22,23,25,26)
InChIKey	InChI	1.06	OEDROIFJDAHTCX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cnc(Nc2sc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
SMILES	CACTVS	3.385	Fc1cnc(Nc2sc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1c3c(cnc(n3)Nc4ncc(s4)C(=O)N5CCNCC5)F)ncs2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1c3c(cnc(n3)Nc4ncc(s4)C(=O)N5CCNCC5)F)ncs2

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