Chemical Components in the PDB

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5BG : Summary

Code

5BG

One-letter code

X

Molecule name

{3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
OpenEye OEToolkits 1.9.2 2-[3-[(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonylamino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid

Formula

C42 H54 N2 O10

Formal charge

0

Molecular weight

746.886 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c(OC)c(OC)cc(c1)C(C2CCCCC2)C(N3CCCCC3C(=O)NC(CCc4ccc(OC)c(c4)OC)c5cccc(c5)OCC(=O)O)=O
SMILES CACTVS 3.385 COc1ccc(CC[CH](NC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)NC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)C5CCCCC5
Canonical SMILES CACTVS 3.385 COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)NC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC)C5CCCCC5

IUPAC InChI

InChI=1S/C42H54N2O10/c1-49-34-20-18-27(22-35(34)50-2)17-19-32(29-14-11-15-31(23-29)54-26-38(45)46)43-41(47)33-16-9-10-21-44(33)42(48)39(28-12-7-6-8-13-28)30-24-36(51-3)40(53-5)37(25-30)52-4/h11,14-15,18,20,22-25,28,32-33,39H,6-10,12-13,16-17,19,21,26H2,1-5H3,(H,43,47)(H,45,46)/t32-,33+,39+/m1/s1

IUPAC InChI key

HVSNNDISDMAIJE-XEAFTEEUSA-N
5BG

wwPDB Information

Atom count

108 (54 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-02

Last modified at

2016-03-18

Status

Released

Obsoleted

Not Assigned