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JGN : Summary

Code

JGN

One-letter code

X

Molecule name

[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol

Formula

C18 H26 N2 O2

Formal charge

0

Molecular weight

302.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[CH](CO)C1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c2c(c1CN3CCC(CC3CO)OC)cc[nH]2)C
Canonical SMILES CACTVS 3.385 CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c2c(c1CN3CC[C@@H](C[C@H]3CO)OC)cc[nH]2)C

IUPAC InChI

InChI=1S/C18H26N2O2/c1-12-8-13(2)18-16(4-6-19-18)17(12)10-20-7-5-15(22-3)9-14(20)11-21/h4,6,8,14-15,19,21H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1

IUPAC InChI key

MBNDMTBONUNJAQ-GJZGRUSLSA-N
JGN

wwPDB Information

Atom count

48 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-25

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned