Chemical Components in the PDB

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6YL : Summary

Code

6YL

One-letter code

X

Molecule name

2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide

Formula

C21 H24 F N5 O2

Formal charge

0

Molecular weight

397.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
SMILES OpenEye OEToolkits 2.0.5 Cc1c(cn(n1)C)c2cc(c(nc2)N)OC(C)c3cc(ccc3C(=O)N(C)C)F
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(cn(n1)C)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3C(=O)N(C)C)F

IUPAC InChI

InChI=1S/C21H24FN5O2/c1-12-18(11-27(5)25-12)14-8-19(20(23)24-10-14)29-13(2)17-9-15(22)6-7-16(17)21(28)26(3)4/h6-11,13H,1-5H3,(H2,23,24)/t13-/m1/s1

IUPAC InChI key

CZKOZZRYDBLSRF-CYBMUJFWSA-N
6YL

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-26

Last modified at

2016-08-12

Status

Released

Obsoleted

Not Assigned