Chemical Components in the PDB

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86X : Summary

Code

86X

One-letter code

X

Molecule name

6-chloranyl-7-fluoranyl-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-chloranyl-7-fluoranyl-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

Formula

C16 H17 Cl F N3 O2

Formal charge

0

Molecular weight

337.776 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1c2c(cc(c1Cl)F)N=CN(C2=O)CCCC3C(=O)CCCN3
Canonical SMILES CACTVS 3.385 Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=O)c2cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c2c(cc(c1Cl)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3

IUPAC InChI

InChI=1S/C16H17ClFN3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1

IUPAC InChI key

AAHVYVICLLIXKC-CYBMUJFWSA-N
86X

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-27

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned