2TH

2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

Created:	2006-04-07
Last modified:	2011-06-04

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1 entries where 2TH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	2
Bond Count	38
Aromatic Bond Count	15

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Chemical Component Summary
Name	2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide
Formula	C₁₆ H₁₃ Cl N₂ O₂ S
Molecular Weight	332.805
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O
SMILES	CACTVS	3.341	O[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)CC(C2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
Canonical SMILES	CACTVS	3.341	O[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C[C@H]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
InChI	InChI	1.03	InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
InChIKey	InChI	1.03	LRHOLHTVXXSIMG-BXUZGUMPSA-N

Drug Info: DrugBank

DrugBank ID	DB06986
Name	2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Groups	experimental
Synonyms	2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glycogen phosphorylase, muscle form	MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPR...	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