Chemical Components in the PDB

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JVJ : Summary

Code

JVJ

One-letter code

X

Molecule name

1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
OpenEye OEToolkits 2.0.6 [4-[3-[4-(furan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine

Formula

C27 H28 N4 O2

Formal charge

0

Molecular weight

440.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCc1ccc(cc1)c4c(c3ccc(c2ccoc2)cc3)nc(cn4)OCC5CCNCC5
SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5
Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5

IUPAC InChI

InChI=1S/C27H28N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,11,14,16,18,20,29H,9-10,12-13,15,17,28H2

IUPAC InChI key

NRQBIXPRZQFYDO-UHFFFAOYSA-N
JVJ

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-04

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned