Chemical Components in the PDB

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UBV : Summary

Code

UBV

One-letter code

X

Molecule name

N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine
OpenEye OEToolkits 1.7.2 (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid

Formula

C21 H34 N3 O7 P

Formal charge

0

Molecular weight

471.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C(C)CC
SMILES CACTVS 3.370 CC[CH](C)[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)C(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.370 CC[C@H](C)[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)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C21H34N3O7P/c1-5-15(4)18(20(26)27)23-19(25)17(11-14(2)3)24-32(29,30)13-22-21(28)31-12-16-9-7-6-8-10-16/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t15-,17-,18-/m0/s1

IUPAC InChI key

WXJWRPSIWAFMIG-SZMVWBNQSA-N

Has sub-components

PHQ , PGL , LEU , ILE
UBV

wwPDB Information

Atom count

66 (32 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