Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

80A : Summary

Code

80A

One-letter code

X

Molecule name

(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

Systematic names

ProgramVersionName
ACDLabs 10.04 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
OpenEye OEToolkits 1.5.0 (R)-pyridin-4-yl-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

Formula

C18 H22 N2 O2

Formal charge

0

Molecular weight

298.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1)C(O)c2ccncc2)CCN3CCCC3
SMILES CACTVS 3.341 O[CH](c1ccncc1)c2ccc(OCCN3CCCC3)cc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(c2ccncc2)O)OCCN3CCCC3
Canonical SMILES CACTVS 3.341 O[C@@H](c1ccncc1)c2ccc(OCCN3CCCC3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H](c2ccncc2)O)OCCN3CCCC3

IUPAC InChI

InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1

IUPAC InChI key

QQRJWLDQBNAQCC-GOSISDBHSA-N
80A

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned