Chemical Components in the PDB

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AV5 : Summary

Code

AV5

One-letter code

X

Molecule name

2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

Formula

C20 H14 Cl N3 O3

Formal charge

0

Molecular weight

379.796 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O)=O)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2c(c3ccccc3nc2c4ccc(cc4)Cl)C(=O)N1CC(=O)O
Canonical SMILES CACTVS 3.385 CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O)=O)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2c(c3ccccc3nc2c4ccc(cc4)Cl)C(=O)N1CC(=O)O

IUPAC InChI

InChI=1S/C20H14ClN3O3/c1-11-22-19-17(20(27)24(11)10-16(25)26)14-4-2-3-5-15(14)23-18(19)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,25,26)

IUPAC InChI key

KIMGMXAXVXCCJI-UHFFFAOYSA-N
AV5

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

2017-08-23

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned