Chemical Components in the PDB

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WZQ : Summary

Code

WZQ

One-letter code

X

Molecule name

5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide

Formula

C21 H31 N5 O3 S

Formal charge

0

Molecular weight

433.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCNCc3cc4CCCOc4cn3
SMILES OpenEye OEToolkits 2.0.7 c1c2c(cnc1CNCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)OCCC2
Canonical SMILES CACTVS 3.385 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNCc3cc4CCCOc4cn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c2c(cnc1CNCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)OCCC2

IUPAC InChI

InChI=1S/C21H31N5O3S/c27-19(6-2-1-5-18-20-16(13-30-18)25-21(28)26-20)23-8-7-22-11-15-10-14-4-3-9-29-17(14)12-24-15/h10,12,16,18,20,22H,1-9,11,13H2,(H,23,27)(H2,25,26,28)/t16-,18-,20-/m0/s1

IUPAC InChI key

MHAGGLFGLHLTFP-QRFRQXIXSA-N
WZQ

wwPDB Information

Atom count

61 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-26

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned