Chemical Components in the PDB

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QWE : Summary

Code

QWE

One-letter code

X

Molecule name

amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium

Synonyms

RWJ-50215

Systematic names

ProgramVersionName
ACDLabs 12.01 amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl}pentyl]amino}methaniminium
OpenEye OEToolkits 1.7.0 [azanyl-[[(4S)-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-[(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]pentyl]amino]methylidene]azanium

Formula

C29 H40 N7 O4 S2

Formal charge

1

Molecular weight

614.802 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1nccs1)CCC4N(C(=O)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N)CCCC4
SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N3CCCC[CH]3CCC(=O)c4sccn4
SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=[NH2+])N)C(=O)N3CCCCC3CCC(=O)c4nccs4
Canonical SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3CCC(=O)c4sccn4
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N3CCCC[C@@H]3CCC(=O)c4nccs4

IUPAC InChI

InChI=1S/C29H39N7O4S2/c1-35(2)24-12-5-10-22-21(24)9-6-13-26(22)42(39,40)34-23(11-7-16-33-29(30)31)28(38)36-18-4-3-8-20(36)14-15-25(37)27-32-17-19-41-27/h5-6,9-10,12-13,17,19-20,23,34H,3-4,7-8,11,14-16,18H2,1-2H3,(H4,30,31,33)/p+1/t20-,23+/m1/s1

IUPAC InChI key

KACDHMPRLCAESX-OFNKIYASSA-O

Has sub-components

ARG , 5TP
QWE

wwPDB Information

Atom count

82 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned