Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JI1 : Summary

Code

JI1

One-letter code

X

Molecule name

3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol

Synonyms

(+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol
OpenEye OEToolkits 1.5.0 3-[[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]amino]propan-1-ol

Formula

C13 H22 N4 O

Formal charge

0

Molecular weight

250.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(N)cccc1CC2CNCC2NCCCO
SMILES CACTVS 3.341 Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1
SMILES OpenEye OEToolkits 1.5.0 c1cc(nc(c1)N)CC2CNCC2NCCCO
Canonical SMILES CACTVS 3.341 Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCCO

IUPAC InChI

InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1

IUPAC InChI key

SJAGNBCHAAJNEQ-CMPLNLGQSA-N
JI1

wwPDB Information

Atom count

40 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned