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Summary Geometry Related PDB entries

EMY

Summary

Name:	S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
Formula:	C19 H16 Cl N3 O2 S
Formal charge:	0
Formula weight:	385.867 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
OpenEye OEToolkits	2.0.7	~{S}-[2-chloranyl-6-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl] 2-phenylethanethioate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1nc(NCc2ccc(O)cc2)cc(SC(=O)Cc2ccccc2)n1
InChI	InChI	1.03	InChI=1S/C19H16ClN3O2S/c20-19-22-16(21-12-14-6-8-15(24)9-7-14)11-17(23-19)26-18(25)10-13-4-2-1-3-5-13/h1-9,11,24H,10,12H2,(H,21,22,23)
InChIKey	InChI	1.03	FGFZLZHWBMYAOE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)nc(Cl)n2)cc1
SMILES	CACTVS	3.385	Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)nc(Cl)n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3ccc(cc3)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3ccc(cc3)O

222415

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