Chemical Components in the PDB

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9SF : Summary

Code

9SF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
OpenEye OEToolkits 2.0.6 3-[2-oxidanylidene-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

Formula

C16 H19 N3 O3

Formal charge

0

Molecular weight

301.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
SMILES CACTVS 3.385 O[CH]1CCCN[CH]1CC(=O)CN2C=Nc3ccccc3C2=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C=N2)CC(=O)CC3C(CCCN3)O
Canonical SMILES CACTVS 3.385 O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3ccccc3C2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@H](CCCN3)O

IUPAC InChI

InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1

IUPAC InChI key

FWVHWDSCPKXMDB-CABCVRRESA-N
9SF

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-17

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned