Chemical Components in the PDB

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U3M : Summary

Code

U3M

One-letter code

X

Molecule name

3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid

Formula

C25 H16 N2 O2

Formal charge

0

Molecular weight

376.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4
SMILES OpenEye OEToolkits 2.0.6 c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5c(c4)cccn5
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5c(c4)cccn5

IUPAC InChI

InChI=1S/C25H16N2O2/c28-25(29)22-13-20(17-7-8-23-19(11-17)4-2-9-26-23)12-21(14-22)18-6-5-16-3-1-10-27-24(16)15-18/h1-15H,(H,28,29)

IUPAC InChI key

OROXLWZECIFWHN-UHFFFAOYSA-N
U3M

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-27

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned