Chemical Components in the PDB

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3NG : Summary

Code

3NG

One-letter code

X

Molecule name

5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
OpenEye OEToolkits 1.7.0 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

Formula

C19 H12 Cl N3 O2

Formal charge

0

Molecular weight

349.77 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
SMILES CACTVS 3.370 OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O

IUPAC InChI

InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)

IUPAC InChI key

MUOKSQABCJCOPU-UHFFFAOYSA-N
3NG

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned