Chemical Components in the PDB

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1K5 : Summary

Code

1K5

One-letter code

X

Molecule name

(9-oxoacridin-10(9H)-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (9-oxoacridin-10(9H)-yl)acetic acid
OpenEye OEToolkits 1.7.6 2-(9-oxidanylideneacridin-10-yl)ethanoic acid

Formula

C15 H11 N O3

Formal charge

0

Molecular weight

253.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN3c1ccccc1C(=O)c2c3cccc2
SMILES CACTVS 3.370 OC(=O)CN1c2ccccc2C(=O)c3ccccc13
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)c3ccccc3N2CC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CN1c2ccccc2C(=O)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)c3ccccc3N2CC(=O)O

IUPAC InChI

InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)

IUPAC InChI key

UOMKBIIXHQIERR-UHFFFAOYSA-N
1K5

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-27

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned