Chemical Components in the PDB

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83M : Summary

Code

83M

One-letter code

X

Molecule name

N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine
OpenEye OEToolkits 2.0.6 (2~{S})-5-[[(1~{R})-1-[(6~{S})-6-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-5-oxidanylidene-2-(tetradecanoylamino)pentanoic acid

Formula

C34 H54 N6 O7

Formal charge

0

Molecular weight

658.829 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCCCCCC(NC(C(=O)O)CCC(=O)NC(Cc1ccc(O)cc1)C=2NC(C(NCC(N)=O)=O)CCN=2)=O)CCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](Cc1ccc(O)cc1)C2=NCC[CH](N2)C(=O)NCC(N)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(Cc1ccc(cc1)O)C2=NCCC(N2)C(=O)NCC(=O)N)C(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(O)cc1)C2=NCC[C@H](N2)C(=O)NCC(N)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(cc1)O)C2=NCC[C@H](N2)C(=O)NCC(=O)N)C(=O)O

IUPAC InChI

InChI=1S/C34H54N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-30(43)38-27(34(46)47)18-19-31(44)39-28(22-24-14-16-25(41)17-15-24)32-36-21-20-26(40-32)33(45)37-23-29(35)42/h14-17,26-28,41H,2-13,18-23H2,1H3,(H2,35,42)(H,36,40)(H,37,45)(H,38,43)(H,39,44)(H,46,47)/t26-,27-,28+/m0/s1

IUPAC InChI key

DGAYEIHJKULBKL-HZFUHODCSA-N
83M

wwPDB Information

Atom count

101 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-21

Last modified at

2017-02-24

Status

Released

Obsoleted

Not Assigned