Chemical Components in the PDB

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IQR : Summary

Code

IQR

One-letter code

X

Molecule name

4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol

Formula

C17 H16 N4 O

Formal charge

0

Molecular weight

292.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N)O
Canonical SMILES CACTVS 3.385 CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N)O

IUPAC InChI

InChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21)

IUPAC InChI key

YYAZUVAPGBAUDQ-UHFFFAOYSA-N
IQR

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-07

Last modified at

2023-04-14

Status

Released

Obsoleted

Not Assigned