Chemical Components in the PDB

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I63 : Summary

Code

I63

One-letter code

X

Molecule name

{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
OpenEye OEToolkits 1.7.6 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic acid

Formula

C32 H41 N O9

Formal charge

0

Molecular weight

583.669 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3
SMILES CACTVS 3.370 CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3
SMILES OpenEye OEToolkits 1.7.6 CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O
Canonical SMILES CACTVS 3.370 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O

IUPAC InChI

InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1

IUPAC InChI key

CKUAMXWZIHXZJC-LOSJGSFVSA-N
I63

wwPDB Information

Atom count

83 (42 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