Chemical Components in the PDB

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0LU : Summary

Code

0LU

One-letter code

X

Molecule name

(2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
OpenEye OEToolkits 1.7.6 (2S)-1-pyrrolidin-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol

Formula

C20 H23 N O S

Formal charge

0

Molecular weight

325.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4
SMILES CACTVS 3.370 O[CH](CC1c2ccccc2Sc3ccccc13)CN4CCCC4
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O
Canonical SMILES CACTVS 3.370 O[C@@H](CC1c2ccccc2Sc3ccccc13)CN4CCCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(c3ccccc3S2)C[C@@H](CN4CCCC4)O

IUPAC InChI

InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/t15-/m0/s1

IUPAC InChI key

SJCVUEZFZDNDKT-HNNXBMFYSA-N
0LU

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned