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Summary Geometry Related PDB entries

YEE

Summary

Name:	2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide
Formula:	C27 H31 F N4 O2
Formal charge:	0
Formula weight:	462.559 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H31FN4O2/c1-17(2)31-9-11-32(12-10-31)21-7-5-19(6-8-21)22-15-30-16-23(18(22)3)20-13-24(28)26(27(29)33)25(14-20)34-4/h5-8,13-17H,9-12H2,1-4H3,(H2,29,33)
InChIKey	InChI	1.06	RIWTUJFFSTVYPW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(F)c1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCN(CC4)C(C)C
SMILES	CACTVS	3.385	COc1cc(cc(F)c1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCN(CC4)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cncc1c2cc(c(c(c2)F)C(=O)N)OC)c3ccc(cc3)N4CCN(CC4)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cncc1c2cc(c(c(c2)F)C(=O)N)OC)c3ccc(cc3)N4CCN(CC4)C(C)C

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