Chemical Components in the PDB

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UBT : Summary

Code

UBT

One-letter code

X

Molecule name

N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine
OpenEye OEToolkits 1.7.2 2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]ethanoic acid

Formula

C17 H26 N3 O7 P

Formal charge

0

Molecular weight

415.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CNC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)CC(C(=O)NCC(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[C@@H](C(=O)NCC(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C17H26N3O7P/c1-12(2)8-14(16(23)18-9-15(21)22)20-28(25,26)11-19-17(24)27-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,24)(H,21,22)(H2,20,25,26)/t14-/m0/s1

IUPAC InChI key

NGPZALJIIRWBPS-AWEZNQCLSA-N

Has sub-components

PHQ , PGL , LEU , GLY
UBT

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-03

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned