Chemical Components in the PDB

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FCM : Summary

Code

FCM

One-letter code

X

Molecule name

(9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
OpenEye OEToolkits 1.7.6 (9aS)-8-ethanoyl-N-[(2-ethyl-4-fluoranyl-naphthalen-1-yl)methyl]-3-methoxy-9a-methyl-1,7-bis(oxidanyl)-9-oxidanylidene-dibenzofuran-4-carboxamide

Formula

C30 H26 F N O7

Formal charge

0

Molecular weight

531.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc2c1c(cccc1)c(c(c2)CC)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
SMILES CACTVS 3.370 CCc1cc(F)c2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C]45C)O
SMILES OpenEye OEToolkits 1.7.6 CCc1cc(c2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C45C)C(=O)C)O)O)OC)F
Canonical SMILES CACTVS 3.370 CCc1cc(F)c2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C@@]45C)O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cc(c2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)[C@@]45C)C(=O)C)O)O)OC)F

IUPAC InChI

InChI=1S/C30H26FNO7/c1-5-15-10-19(31)17-9-7-6-8-16(17)18(15)13-32-29(37)25-22(38-4)11-21(35)26-27(25)39-23-12-20(34)24(14(2)33)28(36)30(23,26)3/h6-12,34-35H,5,13H2,1-4H3,(H,32,37)/t30-/m1/s1

IUPAC InChI key

FSXXQAXUJKNDPO-SSEXGKCCSA-N
FCM

wwPDB Information

Atom count

65 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-06

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned