Chemical Components in the PDB

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34I : Summary

Code

34I

One-letter code

X

Molecule name

N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
OpenEye OEToolkits 1.7.2 N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxidanylidene-3,4-dihydroquinolin-1-yl)ethanamide

Formula

C18 H14 N6 O2 S

Formal charge

0

Molecular weight

378.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O
SMILES CACTVS 3.370 O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4
SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4
Canonical SMILES CACTVS 3.370 O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4

IUPAC InChI

InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)

IUPAC InChI key

WNRCGOJLZOLSJN-UHFFFAOYSA-N
34I

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-31

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned