Chemical Components in the PDB

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QZE : Summary

Code

QZE

One-letter code

X

Molecule name

4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-1,2,5,6-tetrahydrobenzo[h]quinolin-4-yl]benzoic acid
OpenEye OEToolkits 1.7.6 4-[3-cyano-2-oxidanylidene-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid

Formula

C24 H16 N4 O3

Formal charge

0

Molecular weight

408.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5

IUPAC InChI

InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)

IUPAC InChI key

STALUGJGAYBZIU-UHFFFAOYSA-N
QZE

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-30

Last modified at

2015-06-12

Status

Released

Obsoleted

Not Assigned