Chemical Components in the PDB

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969 : Summary

Code

969

One-letter code

X

Molecule name

11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
OpenEye OEToolkits 2.0.6 5-methyl-11-oxidanyl-2-[(2~{S})-2-oxidanylbutan-2-yl]naphtho[2,3-h]chromene-4,7,12-trione

Formula

C22 H18 O6

Formal charge

0

Molecular weight

378.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C
SMILES CACTVS 3.385 CC[C](C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1
SMILES OpenEye OEToolkits 2.0.6 CCC(C)(C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(cccc4O)C3=O)C)O
Canonical SMILES CACTVS 3.385 CC[C@](C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@](C)(C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(cccc4O)C3=O)C)O

IUPAC InChI

InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1

IUPAC InChI key

SUGGWZIKECZBID-QFIPXVFZSA-N
969

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-16

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned