Chemical Components in the PDB

pdbe.org/chem
spacer

EP9 : Summary

Code

EP9

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide

Synonyms

Z-Leu-Leu-TyrCOCHO, hemiketal form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide
OpenEye OEToolkits 1.7.2 (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-(4-hydroxyphenyl)-3-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

Formula

C30 H41 N3 O7

Formal charge

0

Molecular weight

555.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccc(O)cc2)C(O)C=O)CC(C)C)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)C=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C=O)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)C=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@@H](C=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C30H41N3O7/c1-19(2)14-25(28(37)31-24(27(36)17-34)16-21-10-12-23(35)13-11-21)32-29(38)26(15-20(3)4)33-30(39)40-18-22-8-6-5-7-9-22/h5-13,17,19-20,24-27,35-36H,14-16,18H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-,27+/m0/s1

IUPAC InChI key

PAKIBQXHXYRZNI-YIPNQBBMSA-N

Has sub-components

PHQ , LEU , OKJ
EP9

wwPDB Information

Atom count

81 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned