Chemical Components in the PDB

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D9S : Summary

Code

D9S

One-letter code

X

Molecule name

2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.6 2-[(3~{R},4~{S})-3-[[5-[[methyl-(phenylmethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide

Formula

C23 H29 N5 O2 S

Formal charge

0

Molecular weight

439.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs4)=O)C
SMILES CACTVS 3.385 CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3)c1)Cc4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CN(Cc1ccccc1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4
Canonical SMILES CACTVS 3.385 CN(Cc1onc(C[C@H]2CNCC[C@H]2CC(=O)Nc3sccn3)c1)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CNCC[C@H]3CC(=O)Nc4nccs4

IUPAC InChI

InChI=1S/C23H29N5O2S/c1-28(15-17-5-3-2-4-6-17)16-21-13-20(27-30-21)11-19-14-24-8-7-18(19)12-22(29)26-23-25-9-10-31-23/h2-6,9-10,13,18-19,24H,7-8,11-12,14-16H2,1H3,(H,25,26,29)/t18-,19-/m0/s1

IUPAC InChI key

UCRRMFAAQQXDGH-OALUTQOASA-N
D9S

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-23

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned