Chemical Components in the PDB

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JI5 : Summary

Code

JI5

One-letter code

X

Molecule name

N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine

Synonyms

N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride

Systematic names

ProgramVersionName
ACDLabs 11.02 N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
OpenEye OEToolkits 1.6.1 N-[(3R,4R)-4-[(6-azanyl-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine

Formula

C21 H30 F N5

Formal charge

0

Molecular weight

371.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES CACTVS 3.352 Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)c3)c1
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)CC2CNCC2NCCNCCc3cccc(c3)F
Canonical SMILES CACTVS 3.352 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(F)c3)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(c3)F

IUPAC InChI

InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1

IUPAC InChI key

PUOKPLCASUFBAN-XLIONFOSSA-N
JI5

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

2009-09-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned