Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

AW8 : Summary

Code

AW8

One-letter code

X

Molecule name

2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

Formula

C20 H15 Cl F N3 O3

Formal charge

0

Molecular weight

399.803 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=Nc2c(nc3ccc(F)cc3c2[CH](O)N1CC(O)=O)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F)C(N1CC(=O)O)O
Canonical SMILES CACTVS 3.385 CC1=Nc2c(nc3ccc(F)cc3c2[C@@H](O)N1CC(O)=O)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F)[C@H](N1CC(=O)O)O

IUPAC InChI

InChI=1S/C20H15ClFN3O3/c1-10-23-19-17(20(28)25(10)9-16(26)27)14-8-13(22)6-7-15(14)24-18(19)11-2-4-12(21)5-3-11/h2-8,20,28H,9H2,1H3,(H,26,27)/t20-/m1/s1

IUPAC InChI key

WLZWRUMUOJLESO-HXUWFJFHSA-N
AW8

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-24

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned