Chemical Components in the PDB

pdbe.org/chem
spacer

X32 : Summary

Code

X32

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-phenyl-propanoic acid

Formula

C24 H32 N3 O7 P

Formal charge

0

Molecular weight

505.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2
SMILES CACTVS 3.370 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O

IUPAC InChI

InChI=1S/C24H32N3O7P/c1-17(2)13-20(22(28)26-21(23(29)30)14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1

IUPAC InChI key

LSBJYKCMZGPGPG-SFTDATJTSA-N

Has sub-components

PHQ , PGL , LEU , PHE
X32

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-18

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned