Chemical Components in the PDB

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3EY : Summary

Code

3EY

One-letter code

X

Molecule name

8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide
OpenEye OEToolkits 1.9.2 8-[(4-cyclopropyl-2-fluoranyl-phenyl)amino]-N-(2-hydroxyethyloxy)imidazo[1,5-a]pyridine-7-carboxamide

Formula

C19 H19 F N4 O3

Formal charge

0

Molecular weight

370.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(ccc1Nc2c(ccn3c2cnc3)C(=O)NOCCO)C4CC4
SMILES CACTVS 3.385 OCCONC(=O)c1ccn2cncc2c1Nc3ccc(cc3F)C4CC4
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1C2CC2)F)Nc3c(ccn4c3cnc4)C(=O)NOCCO
Canonical SMILES CACTVS 3.385 OCCONC(=O)c1ccn2cncc2c1Nc3ccc(cc3F)C4CC4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1C2CC2)F)Nc3c(ccn4c3cnc4)C(=O)NOCCO

IUPAC InChI

InChI=1S/C19H19FN4O3/c20-15-9-13(12-1-2-12)3-4-16(15)22-18-14(19(26)23-27-8-7-25)5-6-24-11-21-10-17(18)24/h3-6,9-12,22,25H,1-2,7-8H2,(H,23,26)

IUPAC InChI key

SXXAGUWDTVENNX-UHFFFAOYSA-N
3EY

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-04

Last modified at

2014-09-19

Status

Released

Obsoleted

Not Assigned