CN2

2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE

Created:	2004-03-04
Last modified:	2011-06-04

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4 entries where CN2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	14

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Chemical Component Summary
Name	2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
Systematic Name (OpenEye OEToolkits)	2-sulfanyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide
Formula	C₂₂ H₂₅ N O₆ S
Molecular Weight	431.502
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)CS
SMILES	CACTVS	3.341	COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CS
SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)C=C3C(CC2)NC(=O)CS)OC
Canonical SMILES	CACTVS	3.341	COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CS
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)C=C3[C@H](CC2)NC(=O)CS)OC
InChI	InChI	1.03	InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKey	InChI	1.03	TYDIWMTWTXFWSY-HNNXBMFYSA-N

Drug Info: DrugBank

DrugBank ID	DB07574
Name	2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
Groups	experimental
Synonyms	2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action
Stathmin-4	MTLAAYKEKMKELPLVSLFCSCFLADPLNKSSYKYEADTVDLNWCVISDM...	unknown
Tubulin beta-2B chain	MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY...	unknown
Tubulin alpha-1A chain	MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN...	unknown
Tubulin alpha-1C chain	MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN...	unknown
Tubulin alpha-1B chain	MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN...	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