Chemical Components in the PDB

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MA9 : Summary

Code

MA9

One-letter code

X

Molecule name

(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4R)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine
OpenEye OEToolkits 1.5.0 (3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

Formula

C22 H21 F3 N4 O2 S

Formal charge

0

Molecular weight

462.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CCC(c3cc(F)c(F)cc3F)C(N)C4)C
SMILES CACTVS 3.341 C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[CH]([CH](N)C3)c4cc(F)c(F)cc4F
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CCC(C(C3)N)c4cc(c(cc4F)F)F
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F

IUPAC InChI

InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1

IUPAC InChI key

GOBIXGZJSMAOFV-QRWLVFNGSA-N
MA9

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned