Chemical Components in the PDB

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1BX : Summary

Code

1BX

One-letter code

X

Molecule name

1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 6-[(4-hydroxyphenyl)methyl]-4-methyl-1-oxidanyl-pyridin-2-one

Formula

C13 H13 N O3

Formal charge

0

Molecular weight

231.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C
SMILES CACTVS 3.370 CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O
Canonical SMILES CACTVS 3.370 CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O

IUPAC InChI

InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3

IUPAC InChI key

ABLXOGHWKHJQAM-UHFFFAOYSA-N
1BX

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-29

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



1BX : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N Y N 0 1.964 -1.079 -0.48
2 C01 C C01 N N N 0 -1.642 1.328 -0.583
3 C02 C C02 N N N 0 -1.061 0.131 -0.834
4 C03 C C03 N N N 0 -2.608 -0.967 0.554
5 C04 C C04 N N N 0 -3.228 0.261 0.845
6 C05 C C05 N N N 0 -2.749 1.403 0.274
7 C06 C C06 N N N 0 -3.402 2.73 0.56
8 C07 C C07 N N N 0 0.133 0.06 -1.75
9 C08 C C08 N Y N 0 1.398 0.099 -0.932
10 C09 C C09 N Y N 0 1.986 1.312 -0.629
11 C10 C C10 N Y N 0 3.145 1.351 0.122
12 C11 C C11 N Y N 0 3.719 0.17 0.572
13 C12 C C12 N Y N 0 3.126 -1.046 0.266
14 H1 H H1 N N N 0 -1.25 2.225 -1.039
15 H10 H H10 N N N 0 3.57 -1.967 0.616
16 H11 H H11 N N N 0 1.5 -2.026 -0.715
17 H12 H H12 N N N 0 4.709 0.265 2.264
18 H13 H H13 N N N 0 -1.339 -3.003 -0.118
19 H2 H H2 N N N 0 -4.08 0.298 1.508
20 H3 H H3 N N N 0 -4.239 2.583 1.243
21 H4 H H4 N N N 0 -2.675 3.402 1.016
22 H5 H H5 N N N 0 -3.765 3.165 -0.371
23 H6 H H6 N N N 0 0.098 -0.868 -2.321
24 H7 H H7 N N N 0 0.117 0.908 -2.435
25 H8 H H8 N N N 0 1.54 2.231 -0.979
26 H9 H H9 N N N 0 3.605 2.299 0.358
27 N N N N N N 0 -1.543 -1.005 -0.269
28 O O O N N N 0 -0.925 -2.246 -0.556
29 O01 O O01 N N N 0 -3.03 -1.997 1.055
30 O02 O O02 N N N 0 4.859 0.206 1.31



1BX : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C06 C05 C C sing 1.51 N N
2 C04 C05 C C doub 1.36 N N
3 C04 C03 C C sing 1.41 N N
4 C05 C01 C C sing 1.4 N N
5 O01 C03 O C doub 1.22 N N
6 C03 N C N sing 1.35 N N
7 C01 C02 C C doub 1.35 N N
8 N C02 N C sing 1.36 N N
9 N O N O sing 1.42 N N
10 C02 C07 C C sing 1.51 N N
11 C07 C08 C C sing 1.51 N N
12 C09 C08 C C doub 1.38 N Y
13 C09 C10 C C sing 1.38 N Y
14 C08 C C C sing 1.38 N Y
15 C10 C11 C C doub 1.39 N Y
16 C C12 C C doub 1.38 N Y
17 C11 C12 C C sing 1.39 N Y
18 C11 O02 C O sing 1.36 N N
19 C01 H1 C H sing 1.08 N N
20 C04 H2 C H sing 1.08 N N
21 C06 H3 C H sing 1.09 N N
22 C06 H4 C H sing 1.09 N N
23 C06 H5 C H sing 1.09 N N
24 C07 H6 C H sing 1.09 N N
25 C07 H7 C H sing 1.09 N N
26 C09 H8 C H sing 1.08 N N
27 C10 H9 C H sing 1.08 N N
28 C12 H10 C H sing 1.08 N N
29 C H11 C H sing 1.08 N N
30 O02 H12 O H sing 0.97 N N
31 O H13 O H sing 0.97 N N



1BX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1BX 4i3k Open in New Window Bound ligand 1 1