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GMJ : Summary
Code
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GMJ
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One-letter code
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X
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Molecule name
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4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
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Systematic names
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Formula
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C21 H23 Cl F N O2
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Formal charge
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0
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Molecular weight
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375.864 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(CC(c1ccc(F)cc1)=O)CN2CCC(O)(CC2)c3ccc(cc3)Cl |
SMILES
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CACTVS |
3.385 |
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F |
Canonical SMILES
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CACTVS |
3.385 |
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F |
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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 |
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wwPDB Information |
Atom count
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49 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-05-30
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Last modified at
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2018-10-12
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Status
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Released
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Obsoleted
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Not Assigned
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