Chemical Components in the PDB

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23C : Summary

Code

23C

One-letter code

X

Molecule name

2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
OpenEye OEToolkits 1.5.0 2-[(2R)-1-hydroxy-3-naphthalen-1-yl-1-oxo-propan-2-yl]-1,3-dioxo-isoindole-5-carboxylic acid

Formula

C22 H15 N O6

Formal charge

0

Molecular weight

389.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3ccccc3ccc4
SMILES CACTVS 3.341 OC(=O)[CH](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CC(C(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2C[C@H](C(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O

IUPAC InChI

InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1

IUPAC InChI key

CZNPWASYMRBJCX-GOSISDBHSA-N
23C

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned