3TH

2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

Created:	2006-04-13
Last modified:	2011-06-04

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1 entries where 3TH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	15

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Chemical Component Summary
Name	2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	2-chloro-N-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide
Formula	C₁₆ H₁₂ Cl N₃ O₂ S
Molecular Weight	345.803
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4
SMILES	CACTVS	3.341	Clc1sc2[nH]c(cc2c1)C(=O)N[CH]3Cc4ccccc4NC3=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl
Canonical SMILES	CACTVS	3.341	Clc1sc2[nH]c(cc2c1)C(=O)N[C@@H]3Cc4ccccc4NC3=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl
InChI	InChI	1.03	InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
InChIKey	InChI	1.03	LJAHIGGEXIWVJG-LLVKDONJSA-N

Drug Info: DrugBank

DrugBank ID	DB07066
Name	2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Groups	experimental
Synonyms	2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-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