Chemical Components in the PDB

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ULQ : Summary

Code

ULQ

One-letter code

X

Molecule name

6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide

Formula

C21 H23 N3 O4

Formal charge

0

Molecular weight

381.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1cc(cc(n1)[CH](OC)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1cc(cc(n1)C(c2ccccc2)OC)C(=O)NC3C4C3COC4
Canonical SMILES CACTVS 3.385 CNC(=O)c1cc(cc(n1)[C@@H](OC)c2ccccc2)C(=O)NC3[C@H]4COC[C@@H]34
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1cc(cc(n1)[C@H](c2ccccc2)OC)C(=O)NC3[C@H]4[C@@H]3COC4

IUPAC InChI

InChI=1S/C21H23N3O4/c1-22-21(26)17-9-13(20(25)24-18-14-10-28-11-15(14)18)8-16(23-17)19(27-2)12-6-4-3-5-7-12/h3-9,14-15,18-19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t14-,15+,18+,19-/m0/s1

IUPAC InChI key

XRABYUHHDSKQAA-SFUIVIKGSA-N
ULQ

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-01

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned