Chemical Components in the PDB

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GMJ : Summary

Code

GMJ

One-letter code

X

Molecule name

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
OpenEye OEToolkits 2.0.6 4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

Formula

C21 H23 Cl F N O2

Formal charge

0

Molecular weight

375.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(c1ccc(F)cc1)=O)CN2CCC(O)(CC2)c3ccc(cc3)Cl
SMILES CACTVS 3.385 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F
Canonical SMILES CACTVS 3.385 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F

IUPAC InChI

InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

IUPAC InChI key

LNEPOXFFQSENCJ-UHFFFAOYSA-N
GMJ

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-30

Last modified at

2018-10-12

Status

Released

Obsoleted

Not Assigned