Chemical Components in the PDB

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MIU : Summary

Code

MIU

One-letter code

X

Molecule name

N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-1-[4-(3-aminopropyl)piperazin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-3-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.7.0 2-[(4S)-5-[4-(3-azanylpropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine

Formula

C20 H32 F3 N7 O3 S

Formal charge

0

Molecular weight

507.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)S(=O)(=O)NC(C(=O)N2CCN(CCCN)CC2)CCC/N=C(\\N)N
SMILES CACTVS 3.385 NCCCN1CCN(CC1)C(=O)[CH](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.5 c1cc(cc(c1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F
Canonical SMILES CACTVS 3.385 NCCCN1CCN(CC1)C(=O)[C@H](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.5 c1cc(cc(c1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F

IUPAC InChI

InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1

IUPAC InChI key

KGJKWHCPJPBEJP-KRWDZBQOSA-N

Has sub-components

 025 , ARG , 026
MIU

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned