Chemical Components in the PDB

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H4W : Summary

Code

H4W

One-letter code

X

Molecule name

6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.6 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

Formula

C22 H30 F N3 O

Formal charge

0

Molecular weight

371.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cccc(F)c3)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cccc(c3)F
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(F)c3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(c3)F

IUPAC InChI

InChI=1S/C22H30FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h5,7-8,10-12,18,21,25H,2-4,6,9,13-15H2,1H3,(H2,24,26)/t18-,21+/m1/s1

IUPAC InChI key

AQTALODLFZOZJL-NQIIRXRSSA-N
H4W

wwPDB Information

Atom count

57 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-22

Last modified at

2012-07-06

Status

Released

Obsoleted

Not Assigned