Chemical Components in the PDB

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DQK : Summary

Code

DQK

One-letter code

X

Molecule name

(2~{S})-4-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxidanylidene-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-4-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxidanylidene-butanoic acid

Formula

C20 H24 N2 O4 S

Formal charge

0

Molecular weight

388.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCCCNC(=O)C[CH](Sc1ccc2ccccc2c1)C(O)=O)C=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2cc(ccc2c1)SC(CC(=O)NCCCCC(C=O)N)C(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(O)=O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2cc(ccc2c1)S[C@@H](CC(=O)NCCCC[C@@H](C=O)N)C(=O)O

IUPAC InChI

InChI=1S/C20H24N2O4S/c21-16(13-23)7-3-4-10-22-19(24)12-18(20(25)26)27-17-9-8-14-5-1-2-6-15(14)11-17/h1-2,5-6,8-9,11,13,16,18H,3-4,7,10,12,21H2,(H,22,24)(H,25,26)/t16-,18-/m0/s1

IUPAC InChI key

QTMVJIQLLCUJNO-WMZOPIPTSA-N
DQK

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-26

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned