Chemical Components in the PDB

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1JT : Summary

Code

1JT

One-letter code

X

Molecule name

1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
OpenEye OEToolkits 1.7.6 3-[(4-methoxy-3-methyl-phenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole

Formula

C20 H22 N2 O

Formal charge

0

Molecular weight

306.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)C
SMILES CACTVS 3.370 COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4
Canonical SMILES CACTVS 3.370 COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4

IUPAC InChI

InChI=1S/C20H22N2O/c1-14-9-15(7-8-20(14)23-2)12-22-13-21-18-10-16-5-3-4-6-17(16)11-19(18)22/h7-11,13H,3-6,12H2,1-2H3

IUPAC InChI key

BBFOREFQNPCWBB-UHFFFAOYSA-N
1JT

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-21

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned