Chemical Components in the PDB

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BWY : Summary

Code

BWY

One-letter code

X

Molecule name

10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
OpenEye OEToolkits 2.0.6 10-(1-~{tert}-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

Formula

C25 H34 N6 O2 S

Formal charge

0

Molecular weight

482.641 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5nc(c4cn3c(c1c(ccc(c1)S(C2CCN(CC2)C(C)(C)C)=O)OCC3)n4)n(n5)C(C)C
SMILES CACTVS 3.385 CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S](=O)C5CCN(CC5)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S(=O)C5CCN(CC5)C(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S@@](=O)C5CCN(CC5)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S(=O)C5CCN(CC5)C(C)(C)C

IUPAC InChI

InChI=1S/C25H34N6O2S/c1-17(2)31-24(26-16-27-31)21-15-29-12-13-33-22-7-6-19(14-20(22)23(29)28-21)34(32)18-8-10-30(11-9-18)25(3,4)5/h6-7,14-18H,8-13H2,1-5H3/t34-/m0/s1

IUPAC InChI key

HUAOHTKULCUTBL-UMSFTDKQSA-N
BWY

wwPDB Information

Atom count

68 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-01

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned