Chemical Components in the PDB

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H1O : Summary

Code

H1O

One-letter code

X

Molecule name

2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole

Formula

C25 H23 N3 O3

Formal charge

0

Molecular weight

413.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45
SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1cccc2c3[nH]c4c(cccc4n3)c5cc(c(c(c5)OC)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1cccc2c3[nH]c4c(cccc4n3)c5cc(c(c(c5)OC)OC)OC

IUPAC InChI

InChI=1S/C25H23N3O3/c1-28-12-11-17-18(8-6-10-20(17)28)25-26-19-9-5-7-16(23(19)27-25)15-13-21(29-2)24(31-4)22(14-15)30-3/h5-14H,1-4H3,(H,26,27)

IUPAC InChI key

YVHIIGJCOXHSPF-UHFFFAOYSA-N
H1O

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-20

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned