Chemical Components in the PDB

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2UY : Summary

Code

2UY

One-letter code

X

Molecule name

(2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol
OpenEye OEToolkits 1.7.6 (2S)-2-[6-[6-(6-azanylpyridin-3-yl)sulfonyl-2-phenylazanyl-pyridin-3-yl]pyridin-3-yl]-1,1,1-tris(fluoranyl)propan-2-ol

Formula

C24 H20 F3 N5 O3 S

Formal charge

0

Molecular weight

515.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)c3nc(c(c2ncc(cc2)C(O)(C)C(F)(F)F)cc3)Nc4ccccc4
SMILES CACTVS 3.385 C[C](O)(c1ccc(nc1)c2ccc(nc2Nc3ccccc3)[S](=O)(=O)c4ccc(N)nc4)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc(nc1)c2ccc(nc2Nc3ccccc3)S(=O)(=O)c4ccc(nc4)N)(C(F)(F)F)O
Canonical SMILES CACTVS 3.385 C[C@](O)(c1ccc(nc1)c2ccc(nc2Nc3ccccc3)[S](=O)(=O)c4ccc(N)nc4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@](c1ccc(nc1)c2ccc(nc2Nc3ccccc3)S(=O)(=O)c4ccc(nc4)N)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C24H20F3N5O3S/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17/h2-14,33H,1H3,(H2,28,30)(H,31,32)/t23-/m0/s1

IUPAC InChI key

LJCXNEAHAINFGA-QHCPKHFHSA-N
2UY

wwPDB Information

Atom count

56 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-13

Last modified at

2014-07-25

Status

Released

Obsoleted

Not Assigned