DBQ

DEBROMOHYMENIALDISINE

Created:	2004-08-04
Last modified:	2011-06-04

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4 entries where DBQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	5

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Chemical Component Summary
Name	DEBROMOHYMENIALDISINE
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	245.237
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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-
InChIKey	InChI	1.03	JYRJOQGKGMHTOO-VURMDHGXSA-N

Drug Info: DrugBank

DrugBank ID	DB04367
Name	Debromohymenialdisine
Groups	experimental
Synonyms	Debromohymenialdisine
Categories	Protein Kinase C, antagonists & inhibitors
CAS number	125118-55-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Activated CDC42 kinase 1	MQPEEGTGWLLELLSEVQLQQYFLRLRDDLNVTRLSHFEYVKNEDLEKIG...	unknown
Dual specificity protein kinase CLK1	MRHSKRTYCPDWDDKDWDYGKWRSSSSHKRRKRSHSSAQENKRCKYNHSK...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682