Chemical Components in the PDB

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FRY : Summary

Code

FRY

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-N-[(3S)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide
OpenEye OEToolkits 1.5.0 N-[(3S)-1-(2-amino-2-oxo-ethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2H-thieno[3,2-d]pyrrole-5-carboxamide

Formula

C18 H15 Cl N4 O3 S

Formal charge

0

Molecular weight

402.855 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC2SC1=NC(=CC1=C2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)N
SMILES CACTVS 3.341 NC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)C3=CC4=C[CH](Cl)SC4=N3
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CC(C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl
Canonical SMILES CACTVS 3.341 NC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)C3=CC4=C[C@H](Cl)SC4=N3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl

IUPAC InChI

InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1

IUPAC InChI key

ACSGSLPOHKRZCY-GXTWGEPZSA-N
FRY

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned