Chemical Components in the PDB

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BO2 : Summary

Code

BO2

One-letter code

X

Molecule name

N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE

Synonyms

BORTEZOMIB

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid

Formula

C19 H25 B N4 O4

Formal charge

0

Molecular weight

384.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc1ccccc1)c2nccnc2
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
SMILES OpenEye OEToolkits 1.5.0 B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c2cnccn2)(O)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O

IUPAC InChI

InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1

IUPAC InChI key

GXJABQQUPOEUTA-RDJZCZTQSA-N
BO2

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned