Chemical Components in the PDB

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3FF : Summary

Code

3FF

One-letter code

X

Molecule name

2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one

Formula

C24 H21 F2 N O4

Formal charge

0

Molecular weight

425.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(c(F)c1)Nc4cc3c(C(=O)c2c(ccc(OCC(O)CO)c2)CC3)cc4
SMILES CACTVS 3.370 OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1Nc3ccc(cc3F)F)CCc4ccc(cc4C2=O)OCC(CO)O
Canonical SMILES CACTVS 3.370 OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1Nc3ccc(cc3F)F)CCc4ccc(cc4C2=O)OC[C@@H](CO)O

IUPAC InChI

InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1

IUPAC InChI key

HXMGCTFLLWPVFM-GOSISDBHSA-N
3FF

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-10

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned