Chemical Components in the PDB

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FRX : Summary

Code

FRX

One-letter code

X

Molecule name

(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-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-[(3S)-1-{2-[(2-hydroxyethyl)amino]-2-oxoethyl}-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-[(3S)-1-[2-(2-hydroxyethylamino)-2-oxo-ethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide

Formula

C20 H19 Cl N4 O4 S

Formal charge

0

Molecular weight

446.907 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2sc1nc(cc1c2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)NCCO
SMILES CACTVS 3.341 OCCNC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CC(C(=O)N2CC(=O)NCCO)NC(=O)c3cc4cc(sc4[nH]3)Cl
Canonical SMILES CACTVS 3.341 OCCNC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)NCCO)NC(=O)c3cc4cc(sc4[nH]3)Cl

IUPAC InChI

InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1

IUPAC InChI key

VUKPNWLGSLOHIF-AWEZNQCLSA-N
FRX

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned