Chemical Components in the PDB

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7J6 : Summary

Code

7J6

One-letter code

X

Molecule name

1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone

Formula

C28 H38 N5 O3

Formal charge

1

Molecular weight

492.633 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)C(=O)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.6 CC1CN(C(C[NH2+]1)C(=O)N2CCOCC2)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C
Canonical SMILES CACTVS 3.385 C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)C(=O)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CN([C@H](C[NH2+]1)C(=O)N2CCOCC2)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C

IUPAC InChI

InChI=1S/C28H37N5O3/c1-20-17-32(24(16-29-20)27(35)31-9-11-36-12-10-31)18-25(34)33-19-28(2,3)26-23(33)14-22(15-30-26)13-21-7-5-4-6-8-21/h4-8,14-15,20,24,29H,9-13,16-19H2,1-3H3/p+1/t20-,24-/m1/s1

IUPAC InChI key

OVTBGVLYQSDVGG-HYBUGGRVSA-O
7J6

wwPDB Information

Atom count

74 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-01

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned