Chemical Components in the PDB

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MO9 : Summary

Code

MO9

One-letter code

X

Molecule name

(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-2-[(cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate
OpenEye OEToolkits 1.5.0 [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxo-propan-2-yl] morpholine-4-carboxylate

Formula

C18 H21 F2 N3 O7 S

Formal charge

0

Molecular weight

461.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C(=O)NCC#N)CS(=O)(=O)Cc1ccccc1OC(F)F)N2CCOCC2
SMILES CACTVS 3.341 FC(F)Oc1ccccc1C[S](=O)(=O)C[CH](OC(=O)N2CCOCC2)C(=O)NCC#N
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CS(=O)(=O)CC(C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F
Canonical SMILES CACTVS 3.341 FC(F)Oc1ccccc1C[S](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC#N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CS(=O)(=O)C[C@@H](C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F

IUPAC InChI

InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1

IUPAC InChI key

YKWHKILAGONYKL-HNNXBMFYSA-N
MO9

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned