Chemical Components in the PDB

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SDN : Summary

Code

SDN

One-letter code

X

Molecule name

[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid

Synonyms

4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3-c]-pyran-3-(S)-acetic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[(3S)-9-hydroxy-1-methyl-10-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]ethanoic acid

Formula

C16 H14 O5

Formal charge

0

Molecular weight

286.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(O)cccc1C=C3C2=C(OC(C3)CC(=O)O)C
SMILES CACTVS 3.341 CC1=C2C(=Cc3cccc(O)c3C2=O)C[CH](CC(O)=O)O1
SMILES OpenEye OEToolkits 1.5.0 CC1=C2C(=Cc3cccc(c3C2=O)O)CC(O1)CC(=O)O
Canonical SMILES CACTVS 3.341 CC1=C2C(=Cc3cccc(O)c3C2=O)C[C@@H](CC(O)=O)O1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C2C(=Cc3cccc(c3C2=O)O)C[C@H](O1)CC(=O)O

IUPAC InChI

InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1

IUPAC InChI key

HHXSOTFPYPQSBU-NSHDSACASA-N
SDN

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned