WT5

(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

Created: 2022-10-18
Last modified:  2023-02-22

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count4
Bond Count65
Aromatic Bond Count17
2D diagram of WT5
Toggle HydrogenToggle Labels

Chemical Component Summary

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 Name (OpenEye OEToolkits)(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
FormulaC24 H30 N4 O4
Molecular Weight438.519
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1cc(cc(c1)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O)C2CO)ccc1
SMILESCACTVS3.385Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[nH]4
Canonical SMILESCACTVS3.385 Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)n2)cc(c1)c4[nH]ccc4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4
InChIInChI1.06 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
InChIKeyInChI1.06 FVGKDBDETCVPLQ-UEQSERJNSA-N

Related Resource References

Resource NameReference
PubChem 166625087