Chemical Components in the PDB

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UBZ : Summary

Code

UBZ

One-letter code

X

Molecule name

(2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid

Systematic names

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

Formula

C19 H30 N3 O7 P

Formal charge

0

Molecular weight

443.431 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H30N3O7P/c1-4-15(18(24)25)21-17(23)16(10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t15-,16-/m0/s1

IUPAC InChI key

MAJTVQOCKLWFFD-HOTGVXAUSA-N

Has sub-components

PHQ , PGL , LEU , ABA
UBZ

wwPDB Information

Atom count

60 (30 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