Chemical Components in the PDB

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0MC : Summary

Code

0MC

One-letter code

X

Molecule name

{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
OpenEye OEToolkits 1.7.6 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1S,2R)-2-ethyl-1-oxidanyl-cyclohexyl]-2-oxidanylidene-ethanoyl]piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic acid

Formula

C35 H45 N O10

Formal charge

0

Molecular weight

639.732 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4
SMILES CACTVS 3.370 CC[CH]1CCCC[C]1(O)C(=O)C(=O)N2CCCC[CH]2C(=O)O[CH](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4
SMILES OpenEye OEToolkits 1.7.6 CCC1CCCCC1(C(=O)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O
Canonical SMILES CACTVS 3.370 CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H]1CCCC[C@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O

IUPAC InChI

InChI=1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27+,28-,35+/m1/s1

IUPAC InChI key

JLRDMSUQFUWACS-XACWCOMZSA-N
0MC

wwPDB Information

Atom count

91 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-28

Last modified at

2012-05-11

Status

Released

Obsoleted

Not Assigned