Chemical Components in the PDB

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HUK : Summary

Code

HUK

One-letter code

X

Molecule name

butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium

Formula

C26 H45 N3

Formal charge

2

Molecular weight

399.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[NH+](C)[CH](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CCCC[NH+](C)C(Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3
Canonical SMILES CACTVS 3.385 CCCC[NH+](C)[C@H](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCC[NH+](C)[C@@H](Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3

IUPAC InChI

InChI=1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+2/t24-/m0/s1

IUPAC InChI key

JNHBUJVXUSKTKS-DEOSSOPVSA-P
HUK

wwPDB Information

Atom count

74 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-19

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned