Chemical Components in the PDB

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WT5 : Summary

Code

WT5

One-letter code

X

Molecule name

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[6-[[[3-methyl-5-(1~{H}-pyrrol-2-yl)phenyl]amino]methyl]pyridin-2-yl]methyl]piperidine-3,4,5-triol

Formula

C24 H30 N4 O4

Formal charge

0

Molecular weight

438.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(cc(c1)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O)C2CO)ccc1
SMILES CACTVS 3.385 Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[nH]4
Canonical SMILES CACTVS 3.385 Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)n2)cc(c1)c4[nH]ccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4

IUPAC InChI

InChI=1S/C24H30N4O4/c1-15-8-16(20-6-3-7-25-20)10-19(9-15)26-11-17-4-2-5-18(27-17)12-28-13-22(30)24(32)23(31)21(28)14-29/h2-10,21-26,29-32H,11-14H2,1H3/t21-,22+,23-,24-/m1/s1

IUPAC InChI key

FVGKDBDETCVPLQ-UEQSERJNSA-N
WT5

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-18

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned