Chemical Components in the PDB

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ME1 : Summary

Code

ME1

One-letter code

X

Molecule name

5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-N-[2-({[4-(2-oxopyridin-1(2H)-yl)phenyl]carbonyl}amino)ethyl]thiophene-2-carboxamide
OpenEye OEToolkits 1.5.0 5-chloro-N-[2-[[4-(2-oxopyridin-1-yl)phenyl]carbonylamino]ethyl]thiophene-2-carboxamide

Formula

C19 H16 Cl N3 O3 S

Formal charge

0

Molecular weight

401.867 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCNC(=O)c2ccc(N1C=CC=CC1=O)cc2)c3sc(Cl)cc3
SMILES CACTVS 3.341 Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=O
Canonical SMILES CACTVS 3.341 Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=O

IUPAC InChI

InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

IUPAC InChI key

UCKHUNHXYMAFQM-UHFFFAOYSA-N
ME1

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned