Chemical Components in the PDB

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XJH : Summary

Code

XJH

One-letter code

X

Molecule name

6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
OpenEye OEToolkits 1.7.0 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine

Formula

C22 H23 N3 O2

Formal charge

0

Molecular weight

361.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c2cc(Oc1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4
SMILES CACTVS 3.370 Nc1cccc(C[CH]2CNC[CH]2Oc3cccc(Oc4ccccc4)c3)n1
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Oc2cccc(c2)OC3CNCC3Cc4cccc(n4)N
Canonical SMILES CACTVS 3.370 Nc1cccc(C[C@@H]2CNC[C@@H]2Oc3cccc(Oc4ccccc4)c3)n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Oc2cccc(c2)O[C@H]3CNC[C@H]3Cc4cccc(n4)N

IUPAC InChI

InChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1

IUPAC InChI key

MKBQBMWQPUXDQQ-IERDGZPVSA-N
XJH

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned