Chemical Components in the PDB

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E7C : Summary

Code

E7C

One-letter code

X

Molecule name

methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (2~{R})-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

Formula

C24 H24 O7

Formal charge

0

Molecular weight

424.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[C]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O
SMILES OpenEye OEToolkits 2.0.7 CC(=CCc1cc(ccc1O)CC2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC)C
Canonical SMILES CACTVS 3.385 COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=CCc1cc(ccc1O)C[C@@]2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC)C

IUPAC InChI

InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1

IUPAC InChI key

NGOLMNWQNHWEKU-XMMPIXPASA-N
E7C

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned