Chemical Components in the PDB

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H75 : Summary

Code

H75

One-letter code

X

Molecule name

2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one
OpenEye OEToolkits 1.7.6 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one

Formula

C13 H13 Br N2 O

Formal charge

0

Molecular weight

293.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)N2C=C3N(C2=O)CCCC3
SMILES CACTVS 3.385 Brc1ccc(cc1)N2C=C3CCCCN3C2=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1N2C=C3CCCCN3C2=O)Br
Canonical SMILES CACTVS 3.385 Brc1ccc(cc1)N2C=C3CCCCN3C2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1N2C=C3CCCCN3C2=O)Br

IUPAC InChI

InChI=1S/C13H13BrN2O/c14-10-4-6-11(7-5-10)16-9-12-3-1-2-8-15(12)13(16)17/h4-7,9H,1-3,8H2

IUPAC InChI key

GFAHDFVNRDEGGX-UHFFFAOYSA-N
H75

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-05

Last modified at

2013-12-13

Status

Released

Obsoleted

Not Assigned