Chemical Components in the PDB

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V4V : Summary

Code

V4V

One-letter code

X

Molecule name

7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
OpenEye OEToolkits 2.0.7 7-[[3-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]quinolin-2-amine

Formula

C23 H22 N4 O

Formal charge

0

Molecular weight

370.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(N)ccc1c(cc(cc1)COc2cc(ccc2)CNCc3ccccn3)n4
SMILES CACTVS 3.385 Nc1ccc2ccc(COc3cccc(CNCc4ccccn4)c3)cc2n1
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CNCc2cccc(c2)OCc3ccc4ccc(nc4c3)N
Canonical SMILES CACTVS 3.385 Nc1ccc2ccc(COc3cccc(CNCc4ccccn4)c3)cc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CNCc2cccc(c2)OCc3ccc4ccc(nc4c3)N

IUPAC InChI

InChI=1S/C23H22N4O/c24-23-10-9-19-8-7-18(13-22(19)27-23)16-28-21-6-3-4-17(12-21)14-25-15-20-5-1-2-11-26-20/h1-13,25H,14-16H2,(H2,24,27)

IUPAC InChI key

MZJVFMHLRQGSTA-UHFFFAOYSA-N
V4V

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-26

Last modified at

2021-06-25

Status

Released

Obsoleted

Not Assigned