Chemical Components in the PDB

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0P2 : Summary

Code

0P2

One-letter code

X

Molecule name

N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide
OpenEye OEToolkits 1.7.0 [(1R,2S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid

Formula

C16 H25 B N2 O5

Formal charge

0

Molecular weight

336.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(B(O)O)C(C)CC)C(NC(=O)OCc1ccccc1)C
SMILES CACTVS 3.370 CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)B(O)O
SMILES OpenEye OEToolkits 1.7.0 B(C(C(C)CC)NC(=O)C(C)NC(=O)OCc1ccccc1)(O)O
Canonical SMILES CACTVS 3.370 CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)B(O)O
Canonical SMILES OpenEye OEToolkits 1.7.0 B([C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)(O)O

IUPAC InChI

InChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1

IUPAC InChI key

WMMGWXIYADLQHX-OBJOEFQTSA-N
0P2

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned