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FS8 : Summary

Code

FS8

One-letter code

X

Molecule name

N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
OpenEye OEToolkits 1.7.6 N-[5-[[9-[(2R)-2,3-bis(oxidanyl)propoxy]-11-oxidanylidene-5,6-dihydrodibenzo[2,1-[7]annulen-3-yl]amino]-2-fluoranyl-phenyl]benzamide

Formula

C31 H27 F N2 O5

Formal charge

0

Molecular weight

526.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc2ccc(cc2NC(=O)c1ccccc1)Nc5cc4c(C(=O)c3c(ccc(OCC(O)CO)c3)CC4)cc5
SMILES CACTVS 3.370 OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OCC(CO)O
Canonical SMILES CACTVS 3.370 OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OC[C@@H](CO)O

IUPAC InChI

InChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m1/s1

IUPAC InChI key

ZPBRNNLSMHDHFY-XMMPIXPASA-N
FS8

wwPDB Information

Atom count

66 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-14

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned