Chemical Components in the PDB

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0ZI : Summary

Code

0ZI

One-letter code

X

Molecule name

amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium

Synonyms

DAPA

Systematic names

ProgramVersionName
ACDLabs 10.04 amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
OpenEye OEToolkits 1.5.0 [amino-[[(4S)-4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-5-(4-ethylpiperidin-1-yl)-5-oxo-pentyl]amino]methylidene]azanium

Formula

C25 H39 N6 O3 S

Formal charge

1

Molecular weight

503.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N
SMILES CACTVS 3.341 CC[CH]1CCN(CC1)C(=O)[CH](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C
Canonical SMILES CACTVS 3.341 CC[C@@H]1CCN(CC1)C(=O)[C@H](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C

IUPAC InChI

InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1

IUPAC InChI key

IIYZWOIELWZHJV-NRFANRHFSA-O
0ZI

wwPDB Information

Atom count

74 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-05

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned