Chemical Components in the PDB

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38W : Summary

Code

38W

One-letter code

X

Molecule name

N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits 1.9.2 N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine

Formula

C21 H22 N6 O

Formal charge

0

Molecular weight

374.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nc(oc1c5ccc4ncc(c2nc(ccn2)C3CC3)c4c5)NC(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)Nc1oc(nn1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)Nc1nnc(o1)c2ccc3c(c2)c(c[nH]3)c4nccc(n4)C5CC5
Canonical SMILES CACTVS 3.385 CC(C)(C)Nc1oc(nn1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)Nc1nnc(o1)c2ccc3c(c2)c(c[nH]3)c4nccc(n4)C5CC5

IUPAC InChI

InChI=1S/C21H22N6O/c1-21(2,3)25-20-27-26-19(28-20)13-6-7-17-14(10-13)15(11-23-17)18-22-9-8-16(24-18)12-4-5-12/h6-12,23H,4-5H2,1-3H3,(H,25,27)

IUPAC InChI key

BQKBRLMFCCUJQA-UHFFFAOYSA-N
38W

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned