Chemical Components in the PDB

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YUI : Summary

Code

YUI

One-letter code

X

Molecule name

1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione

Formula

C26 H25 Cl N4 O3

Formal charge

0

Molecular weight

476.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.6 CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4ccccc4n3)Oc5cccc(c5)Cl
Canonical SMILES CACTVS 3.385 CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4ccccc4n3)Oc5cccc(c5)Cl

IUPAC InChI

InChI=1S/C26H25ClN4O3/c1-17-15-31(26(33)29-25(17)32)20-9-11-30(12-10-20)16-19-14-24(22-7-2-3-8-23(22)28-19)34-21-6-4-5-18(27)13-21/h2-8,13-15,20H,9-12,16H2,1H3,(H,29,32,33)

IUPAC InChI key

DAZGAHYHWTYXTL-UHFFFAOYSA-N
YUI

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-24

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned