Chemical Components in the PDB

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2L0 : Summary

Code

2L0

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide

Synonyms

PHQ-LEU-LEU-LEU-EPOXYKETONE, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6 (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

Formula

C29 H49 N3 O6

Formal charge

0

Molecular weight

535.716 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CC(C)C)C(O)C(C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)[CH](C)CO
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(C(C)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)[C@H](C)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1

IUPAC InChI key

BQCZUBTUMXOONX-KAPZOZIZSA-N

Has sub-components

 05W
2L0

wwPDB Information

Atom count

87 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned