Chemical Components in the PDB

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JUB : Summary

Code

JUB

One-letter code

X

Molecule name

[7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium

Formula

C35 H42 N7 O5 S

Formal charge

3

Molecular weight

672.817 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[CH]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[NH+]2CCCC(C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)O)S(=O)(=O)c6ccc7ccccc7c6
Canonical SMILES CACTVS 3.385 O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[C@H]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[NH+]2CCC[C@@H](C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)O)S(=O)(=O)c6ccc7ccccc7c6

IUPAC InChI

InChI=1S/C35H40N7O5S/c43-42(44)33-15-14-32(34-35(33)37-47-36-34)40-20-17-38(18-21-40)19-22-41(48(45,46)31-13-12-29-10-4-5-11-30(29)23-31)26-28-9-6-16-39(25-28)24-27-7-2-1-3-8-27/h1-5,7-8,10-15,23,28H,6,9,16-22,24-26H2,(H,43,44)/q+1/p+2/t28-/m0/s1

IUPAC InChI key

QBNBLJUWYPBAGF-NDEPHWFRSA-P
JUB

wwPDB Information

Atom count

90 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-28

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned