Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DBQ : Summary

Code

DBQ

One-letter code

X

Molecule name

DEBROMOHYMENIALDISINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4Z)-4-(2-amino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one
OpenEye OEToolkits 1.5.0 (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

Formula

C11 H11 N5 O2

Formal charge

0

Molecular weight

245.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3
SMILES CACTVS 3.341 NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc23
SMILES OpenEye OEToolkits 1.5.0 c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O
Canonical SMILES CACTVS 3.341 NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=O

IUPAC InChI

InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-

IUPAC InChI key

JYRJOQGKGMHTOO-VURMDHGXSA-N
DBQ

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned