Chemical Components in the PDB

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G1Y : Summary

Code

G1Y

One-letter code

X

Molecule name

N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[[3-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide

Formula

C20 H19 N3 O

Formal charge

0

Molecular weight

317.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1cccc(c1)c3cn2c(CCC2)n3)c4ccccc4
SMILES CACTVS 3.385 O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC4
Canonical SMILES CACTVS 3.385 O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC4

IUPAC InChI

InChI=1S/C20H19N3O/c24-20(16-7-2-1-3-8-16)21-13-15-6-4-9-17(12-15)18-14-23-11-5-10-19(23)22-18/h1-4,6-9,12,14H,5,10-11,13H2,(H,21,24)

IUPAC InChI key

OHOWMSISBAWFED-UHFFFAOYSA-N
G1Y

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-02

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned