Chemical Components in the PDB

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WX4 : Summary

Code

WX4

One-letter code

X

Molecule name

{1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
OpenEye OEToolkits 2.0.7 [1-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,2,3-triazol-4-yl]methanol

Formula

C14 H17 N7 O

Formal charge

0

Molecular weight

299.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4
SMILES CACTVS 3.385 OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO
Canonical SMILES CACTVS 3.385 OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4)CO

IUPAC InChI

InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m1/s1

IUPAC InChI key

ASNUGOSBOWLSJV-LLVKDONJSA-N
WX4

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned