Chemical Components in the PDB

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ZX5 : Summary

Code

ZX5

One-letter code

X

Molecule name

3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}propanamide
OpenEye OEToolkits 1.5.0 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]propanamide

Formula

C18 H25 N3 O4

Formal charge

0

Molecular weight

347.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC1NC(C(O)C(O)C1O)C)CCc3c2ccccc2nc3
SMILES CACTVS 3.341 C[CH]1N[CH](CNC(=O)CCc2c[nH]c3ccccc23)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(N1)CNC(=O)CCc2c[nH]c3c2cccc3)O)O)O
Canonical SMILES CACTVS 3.341 C[C@@H]1N[C@H](CNC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)CCc2c[nH]c3c2cccc3)O)O)O

IUPAC InChI

InChI=1S/C18H25N3O4/c1-10-16(23)18(25)17(24)14(21-10)9-20-15(22)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,10,14,16-19,21,23-25H,6-7,9H2,1H3,(H,20,22)/t10-,14+,16+,17+,18+/m0/s1

IUPAC InChI key

QUTVJEWHGONWDR-YCIWZXPNSA-N
ZX5

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned