Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

B2A : Summary

Code

B2A

One-letter code

A

Molecule name

ALANINE BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R)-1-aminoethyl]boronic acid
OpenEye OEToolkits 1.7.0 [(1R)-1-azanylethyl]boronic acid

Formula

C2 H8 B N O2

Formal charge

0

Molecular weight

88.901 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OB(O)C(N)C
SMILES CACTVS 3.370 C[CH](N)B(O)O
SMILES OpenEye OEToolkits 1.7.0 B(C(C)N)(O)O
Canonical SMILES CACTVS 3.370 C[C@H](N)B(O)O
Canonical SMILES OpenEye OEToolkits 1.7.0 B([C@H](C)N)(O)O

IUPAC InChI

InChI=1S/C2H8BNO2/c1-2(4)3(5)6/h2,5-6H,4H2,1H3/t2-/m0/s1

IUPAC InChI key

MEJXSZPJYPOEIL-REOHCLBHSA-N
B2A

wwPDB Information

Atom count

14 (6 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



B2A : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 -1.523 0.94 0.596
2 CA C CA R N N 0 -0.784 -0.312 0.388
3 CB C CB N N N 0 -1.402 -1.08 -0.783
4 B B B N N N 0 0.717 0.013 0.067
5 O1 O O1 N N N 0 1.737 -0.902 0.438
6 O2 O O2 N N N 0 1.056 1.223 -0.595
7 H H H N N N 0 -1.487 1.522 -0.227
8 H2 H HN2 N N Y 0 -2.477 0.756 0.868
9 HA H HA N N N 0 -0.839 -0.921 1.291
10 HB1 H HB1 N N N 0 -1.347 -0.472 -1.686
11 HB2 H HB2 N N N 0 -0.854 -2.009 -0.937
12 HB3 H HB3 N N N 0 -2.444 -1.306 -0.56
13 HO1 H HO1 N N N 0 2.629 -0.615 0.199
14 HO2 H HO2 N N N 0 2.004 1.335 -0.75



B2A : Chemical Bonds

Total Number of Bonds: 13
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N H N H sing 1.01 N N
3 N H2 N H sing 1.01 N N
4 CA CB C C sing 1.53 N N
5 CA B C B sing 1.57 N N
6 CA HA C H sing 1.09 N N
7 CB HB1 C H sing 1.09 N N
8 CB HB2 C H sing 1.09 N N
9 CB HB3 C H sing 1.09 N N
10 B O1 B O sing 1.42 N N
11 B O2 B O sing 1.42 N N
12 O1 HO1 O H sing 0.97 N N
13 O2 HO2 O H sing 0.97 N N



B2A : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
B2A 1gbb Open in New Window Polymer component 1 1
B2A 1gbf Open in New Window Polymer component 1 1
B2A 1gbk Open in New Window Polymer component 1 1
B2A 1p02 Open in New Window Polymer component 1 1
B2A 2pwa Open in New Window Bound ligand 2 1
B2A 5lpr Open in New Window Polymer component 1 1
B2A 6vj9 Open in New Window Polymer component 1 1
B2A 6xro Open in New Window Polymer component 1 1