Chemical Components in the PDB

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MOA : Summary

Code

MOA

One-letter code

X

Molecule name

MYCOPHENOLIC ACID

Synonyms

6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
OpenEye OEToolkits 1.5.0 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoic acid

Formula

C17 H20 O6

Formal charge

0

Molecular weight

320.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OCc2c1c(O)c(c(OC)c2C)C\C=C(/C)CCC(=O)O
SMILES CACTVS 3.341 COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C(=O)OC2
Canonical SMILES CACTVS 3.341 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(c(c(c1OC)C\C=C(/C)\CCC(=O)O)O)C(=O)OC2

IUPAC InChI

InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

IUPAC InChI key

HPNSFSBZBAHARI-RUDMXATFSA-N
MOA

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-08-10

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned