Chemical Components in the PDB

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HFG : Summary

Code

HFG

One-letter code

X

Molecule name

7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one

Synonyms

Halofuginone

Systematic names

ProgramVersionName
ACDLabs 12.01 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
OpenEye OEToolkits 1.7.6 7-bromanyl-6-chloranyl-3-[2-oxidanylidene-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

Formula

C16 H17 Br Cl N3 O3

Formal charge

0

Molecular weight

414.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc3c(Cl)cc1c(N=CN(C1=O)CC(=O)CC2NCCCC2O)c3
SMILES CACTVS 3.370 O[CH]1CCCN[CH]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)CC3C(CCCN3)O
Canonical SMILES CACTVS 3.370 O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)C[C@@H]3[C@H](CCCN3)O

IUPAC InChI

InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1

IUPAC InChI key

LVASCWIMLIKXLA-CABCVRRESA-N
HFG

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-09

Last modified at

2013-02-07

Status

Released

Obsoleted

Not Assigned