Chemical Components in the PDB

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BHA : Summary

Code

BHA

One-letter code

X

Molecule name

2-HYDROXY-4-AMINOBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-2-hydroxybenzoic acid
OpenEye OEToolkits 1.5.0 4-amino-2-hydroxy-benzoic acid

Formula

C7 H7 N O3

Formal charge

0

Molecular weight

153.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1O)N
SMILES CACTVS 3.341 Nc1ccc(C(O)=O)c(O)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1N)O)C(=O)O
Canonical SMILES CACTVS 3.341 Nc1ccc(C(O)=O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1N)O)C(=O)O

IUPAC InChI

InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)

IUPAC InChI key

WUBBRNOQWQTFEX-UHFFFAOYSA-N
BHA

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



BHA : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1' C C1' N N N 0 0.286 0.005 -2.02
2 O1' O O1' N N N 0 -0.749 0.016 -2.656
3 O2' O O2' N N N 0 1.471 -0.007 -2.662
4 C1 C C1 N Y N 0 0.246 0.004 -0.55
5 C2 C C2 N Y N 0 -0.987 0.017 0.121
6 C3 C C3 N Y N 0 -1.014 0.01 1.504
7 C4 C C4 N Y N 0 0.177 0.002 2.22
8 C5 C C5 N Y N 0 1.399 -0.009 1.549
9 C6 C C6 N Y N 0 1.436 -0.008 0.185
10 O2 O O2 N N N 0 -2.146 0.03 -0.583
11 N4 N N4 N N N 0 0.149 0.001 3.61
12 HO2' H 'HO2 N N N 0 1.498 -0.006 -3.628
13 H3 H H3 N N N 0 -1.959 0.019 2.027
14 H5 H H5 N N N 0 2.32 -0.019 2.112
15 H6 H H6 N N N 0 2.387 -0.017 -0.327
16 HO2 H HO2 N N N 0 -2.395 -0.892 -0.729
17 HN41 H 1HN4 N N N 0 0.98 -0.007 4.111
18 HN42 H 2HN4 N N N 0 -0.699 0.014 4.078



BHA : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1' O1' C O doub 1.21 N N
2 C1' O2' C O sing 1.35 N N
3 C1' C1 C C sing 1.47 N N
4 O2' HO2' O H sing 0.97 N N
5 C1 C2 C C sing 1.4 N Y
6 C1 C6 C C doub 1.4 N Y
7 C2 C3 C C doub 1.38 N Y
8 C2 O2 C O sing 1.36 N N
9 C3 C4 C C sing 1.39 N Y
10 C3 H3 C H sing 1.08 N N
11 C4 C5 C C doub 1.39 N Y
12 C4 N4 C N sing 1.39 N N
13 C5 C6 C C sing 1.36 N Y
14 C5 H5 C H sing 1.08 N N
15 C6 H6 C H sing 1.08 N N
16 O2 HO2 O H sing 0.97 N N
17 N4 HN41 N H sing 0.97 N N
18 N4 HN42 N H sing 0.97 N N



BHA : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
BHA 1pbc Open in New Window Bound ligand 1 1
BHA 1pbf Open in New Window Bound ligand 1 1
BHA 1sxk Open in New Window Bound ligand 1 1
BHA 5rue Open in New Window Bound ligand 1 1
BHA 5x7z Open in New Window Bound ligand 1 1