Chemical Components in the PDB

pdbe.org/chem
spacer

E69 : Summary

Code

E69

One-letter code

X

Molecule name

N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
OpenEye OEToolkits 1.7.6 (2S)-N'-[(2S)-1-[(2S)-2-aminocarbonylpyrrolidin-1-yl]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-N-[(2R)-1-(4-carbamimidamidobutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-2-oxidanyl-butanediamide

Formula

C26 H49 N11 O6

Formal charge

0

Molecular weight

611.737 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C1N(C(=O)C(NC(=O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[N@H])N)CC(C)C)CCCNC(=[N@H])N)CCC1
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](O)CC(=O)N[CH](CCCNC(N)=N)C(=O)N1CCC[CH]1C(N)=O)C(=O)NCCCCNC(N)=N
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NCCCCNC(=N)N)NC(=O)C(CC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N)O
Canonical SMILES CACTVS 3.385 CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/N)\NCCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)N[C@@H](CCCN/C(=N\[H])/N)C(=O)N1CCC[C@H]1C(=O)N)O

IUPAC InChI

InChI=1S/C26H49N11O6/c1-15(2)13-17(22(41)32-9-3-4-10-33-25(28)29)36-23(42)19(38)14-20(39)35-16(7-5-11-34-26(30)31)24(43)37-12-6-8-18(37)21(27)40/h15-19,38H,3-14H2,1-2H3,(H2,27,40)(H,32,41)(H,35,39)(H,36,42)(H4,28,29,33)(H4,30,31,34)/t16-,17+,18-,19-/m0/s1

IUPAC InChI key

WPRWGQXJPOBGDO-RDGPPVDQSA-N

Has sub-components

DLE , AG2 , LMR , ARG , PRO , NH2
E69

wwPDB Information

Atom count

92 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-15

Last modified at

2020-01-26

Status

Released

Obsoleted

Not Assigned