Chemical Components in the PDB

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CHQ : Summary

Code

CHQ

One-letter code

X

Molecule name

CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR

Synonyms

(3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,8aS)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
OpenEye OEToolkits 1.5.0 (3S,8aS)-3-(3H-imidazol-4-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione

Formula

C11 H14 N4 O2

Formal charge

0

Molecular weight

234.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N3CCCC3C(=O)NC1Cc2cncn2
SMILES CACTVS 3.341 O=C1N[CH](Cc2[nH]cnc2)C(=O)N3CCC[CH]13
SMILES OpenEye OEToolkits 1.5.0 c1c([nH]cn1)CC2C(=O)N3CCCC3C(=O)N2
Canonical SMILES CACTVS 3.341 O=C1N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C@@H]13
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2

IUPAC InChI

InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1

IUPAC InChI key

NAKUGCPAQTUSBE-IUCAKERBSA-N
CHQ

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned