Chemical Components in the PDB

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DL1 : Summary

Code

DL1

One-letter code

X

Molecule name

N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-(2-methoxy-4-morpholin-4-yl-phenyl)-6-(1~{H}-pyrazol-5-yl)pyridine-2-carboxamide

Formula

C20 H21 N5 O3

Formal charge

0

Molecular weight

379.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1COCCN1c2ccc(c(c2)OC)NC(=O)c3cccc(n3)c4nncc4
SMILES CACTVS 3.385 COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4
Canonical SMILES CACTVS 3.385 COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4

IUPAC InChI

InChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)

IUPAC InChI key

RAFFLDOJXQAJPF-UHFFFAOYSA-N
DL1

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-30

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned