Chemical Components in the PDB

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3TH : Summary

Code

3TH

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
OpenEye OEToolkits 1.5.0 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

Formal charge

0

Molecular weight

345.803 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

LJAHIGGEXIWVJG-LLVKDONJSA-N
3TH

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned