Chemical Components in the PDB

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N2E : Summary

Code

N2E

One-letter code

X

Molecule name

~{N}-[4-fluoranyl-3-[6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-fluoranyl-3-[6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

Formula

C23 H18 F N7 O2

Formal charge

0

Molecular weight

443.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1oc(c(C)n1)C(=O)Nc2ccc(F)c(c2)c3nn4cc(cnc4n3)c5ncccc5C
SMILES OpenEye OEToolkits 2.0.7 Cc1cccnc1c2cnc3nc(nn3c2)c4cc(ccc4F)NC(=O)c5c(nc(o5)C)C
Canonical SMILES CACTVS 3.385 Cc1oc(c(C)n1)C(=O)Nc2ccc(F)c(c2)c3nn4cc(cnc4n3)c5ncccc5C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccnc1c2cnc3nc(nn3c2)c4cc(ccc4F)NC(=O)c5c(nc(o5)C)C

IUPAC InChI

InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)

IUPAC InChI key

GNVVPYCWVLCWKV-UHFFFAOYSA-N
N2E

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-07

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned