MD2

N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE

Created:	1999-08-03
Last modified:	2021-03-01

Find Related PDB Entry
2 entries where MD2 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE
Synonyms	MDL72527
Systematic Name (OpenEye OEToolkits)	N,N'-di(buta-2,3-dienyl)butane-1,4-diamine
Formula	C₁₂ H₂₀ N₂
Molecular Weight	192.301
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	C(=C\CNCCCCNC/C=C=C)=C
SMILES	CACTVS	3.341	[CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]
SMILES	OpenEye OEToolkits	1.5.0	C=C=CCNCCCCNCC=C=C
Canonical SMILES	CACTVS	3.341	[CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]
Canonical SMILES	OpenEye OEToolkits	1.5.0	C=C=CCNCCCCNCC=C=C
InChI	InChI	1.03	InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
InChIKey	InChI	1.03	IKSQCMLJDHRWOA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB04188
Name	MDL72527
Groups	experimental
Synonyms	MDL72527
Categories	Amines Biogenic Amines Biogenic Polyamines Diamines Oxidoreductases Acting on CH-NH Group Donors, antagonists & inhibitors Polyamines
CAS number	99207-33-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Spermine oxidase	MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAAKALLEQGFTD...	unknown	inhibitor

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