Chemical Components in the PDB

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5H5 : Summary

Code

5H5

One-letter code

X

Molecule name

(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide

Synonyms

GDC-0326

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide
OpenEye OEToolkits 1.9.2 (2S)-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide

Formula

C19 H22 N6 O3

Formal charge

0

Molecular weight

382.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C(C)Oc4ccc3c1n(cc(n1)c2n(C(C)C)ncn2)CCOc3c4)N
SMILES CACTVS 3.385 CC(C)n1ncnc1c2cn3CCOc4cc(O[CH](C)C(N)=O)ccc4c3n2
SMILES OpenEye OEToolkits 1.9.2 CC(C)n1c(ncn1)c2cn3c(n2)-c4ccc(cc4OCC3)OC(C)C(=O)N
Canonical SMILES CACTVS 3.385 CC(C)n1ncnc1c2cn3CCOc4cc(O[C@@H](C)C(N)=O)ccc4c3n2
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](C(=O)N)Oc1ccc-2c(c1)OCCn3c2nc(c3)c4ncnn4C(C)C

IUPAC InChI

InChI=1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1

IUPAC InChI key

SIKYDKLGPWRPMZ-LBPRGKRZSA-N
5H5

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

2015-09-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned