Chemical Components in the PDB

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CDQ : Summary

Code

CDQ

One-letter code

X

Molecule name

6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.7.0 6-[(5-chloro-2-oxo-3H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Formula

C18 H14 Cl N O5

Formal charge

0

Molecular weight

359.76 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Cl)cc3CC4=O
SMILES CACTVS 3.370 OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCCOc14
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCCO4
Canonical SMILES CACTVS 3.370 OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCCOc14
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCCO4

IUPAC InChI

InChI=1S/C18H14ClNO5/c19-12-2-3-13-11(7-12)8-15(21)20(13)9-10-1-4-14-17(16(10)18(22)23)25-6-5-24-14/h1-4,7H,5-6,8-9H2,(H,22,23)

IUPAC InChI key

KBLBOZBAVQRJSU-UHFFFAOYSA-N
CDQ

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned