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Summary Geometry Related PDB entries

D3J

Summary

Name:	(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
Formula:	C26 H18 Cl F N2 O3 S2
Formal charge:	0
Formula weight:	525.014 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
OpenEye OEToolkits	2.0.6	(2~{R})-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoranylphenoxy)pyridin-2-yl]-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4ccsc4)n5
InChI	InChI	1.03	InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m1/s1
InChIKey	InChI	1.03	XFNQOQKMMIFYDK-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl

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數據於2024-07-17公開中

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