Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

96F : Summary

Code

96F

One-letter code

X

Molecule name

1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
OpenEye OEToolkits 2.0.6 3-methyl-2-[(4~{R})-4-methyl-4-oxidanyl-3-oxidanylidene-hexanoyl]-1,8-bis(oxidanyl)anthracene-9,10-dione

Formula

C22 H20 O7

Formal charge

0

Molecular weight

396.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C
SMILES CACTVS 3.385 CC[C](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
SMILES OpenEye OEToolkits 2.0.6 CCC(C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O
Canonical SMILES CACTVS 3.385 CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@](C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O

IUPAC InChI

InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1

IUPAC InChI key

GKTUDYUEHORVMC-JOCHJYFZSA-N
96F

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-24

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned