Chemical Components in the PDB

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1YL : Summary

Code

1YL

One-letter code

X

Molecule name

Dihydrotanshinone I

Synonyms

(1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione
OpenEye OEToolkits 1.7.6 (1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione

Formula

C18 H14 O3

Formal charge

0

Molecular weight

278.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3c(C=1OCC(C=1C2=O)C)ccc4c(cccc34)C
SMILES CACTVS 3.385 C[CH]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1ccc3c2C(=O)C(=O)C4=C3OCC4C
Canonical SMILES CACTVS 3.385 C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1ccc3c2C(=O)C(=O)C4=C3OC[C@@H]4C

IUPAC InChI

InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1

IUPAC InChI key

HARGZZNYNSYSGJ-JTQLQIEISA-N
1YL

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

2013-08-05

Last modified at

2013-10-11

Status

Released

Obsoleted

Not Assigned