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FNO

Summary
Name:2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione
Synonyms:shikonin
Formula:C16 H16 O5
Formal charge:0
Formula weight:288.295 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[(1~{R})-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
InChIKeyInChI1.03NEZONWMXZKDMKF-SNVBAGLBSA-N
SMILES_CANONICALCACTVS3.385CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
SMILESCACTVS3.385CC(C)=CC[CH](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C
SMILESOpenEye OEToolkits2.0.7CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C

217705

PDB entries from 2024-03-27

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