Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

U0E : Summary

Code

U0E

One-letter code

X

Molecule name

N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-[(2S,4S,5S)-5-(acetylamino)-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoyl]-L-glutaminyl-L-argininamide
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S,4S,5S)-5-acetamido-6-cyclohexyl-4-hydroxy-2-propan-2-yl-hexanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxo-pentan-2-yl]pentanediamide

Formula

C28 H52 N8 O6

Formal charge

0

Molecular weight

596.762 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C(NC(=O)C)CC1CCCCC1)CCC(=O)N)CCCNC(=[N@H])N
SMILES CACTVS 3.341 CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(CC(C(CC1CCCCC1)NC(=O)C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N
Canonical SMILES CACTVS 3.341 CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

IUPAC InChI

InChI=1S/C28H52N8O6/c1-16(2)19(15-23(38)22(34-17(3)37)14-18-8-5-4-6-9-18)26(41)36-21(11-12-24(29)39)27(42)35-20(25(30)40)10-7-13-33-28(31)32/h16,18-23,38H,4-15H2,1-3H3,(H2,29,39)(H2,30,40)(H,34,37)(H,35,42)(H,36,41)(H4,31,32,33)/t19-,20-,21-,22-,23-/m0/s1

IUPAC InChI key

XTOQWMLQBSGKOK-VUBDRERZSA-N
U0E

wwPDB Information

Atom count

94 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned