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Summary Geometry Related PDB entries

84U

Summary

Name:	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Formula:	C23 H21 F N4 O2 S
Formal charge:	0
Formula weight:	436.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H21FN4O2S/c24-17-3-1-15(2-4-17)14-25-18-11-16(12-19(29)13-18)22-26-20-5-10-31-21(20)23(27-22)28-6-8-30-9-7-28/h1-5,10-13,25,29H,6-9,14H2
InChIKey	InChI	1.03	JKIPVCWQBMEVLI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
SMILES	CACTVS	3.385	Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)F

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