Chemical Components in the PDB

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1BZ : Summary

Code

1BZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 4-methyl-1-oxidanyl-6-(phenylmethyl)pyridin-2-one

Formula

C13 H13 N O2

Formal charge

0

Molecular weight

215.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(C=C(N1O)Cc2ccccc2)C
SMILES CACTVS 3.370 CC1=CC(=O)N(O)C(=C1)Cc2ccccc2
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)N(C(=C1)Cc2ccccc2)O
Canonical SMILES CACTVS 3.370 CC1=CC(=O)N(O)C(=C1)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)N(C(=C1)Cc2ccccc2)O

IUPAC InChI

InChI=1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3

IUPAC InChI key

AVLZAVSZOAQKRC-UHFFFAOYSA-N
1BZ

wwPDB Information

Atom count

29 (16 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



1BZ : Atoms of Molecule

Total Number of Atoms: 29
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 -1.253 1.332 -0.573
2 C2 C C2 N N N 0 -0.627 0.153 -0.793
3 N1 N N1 N N N 0 -1.14 -1.006 -0.305
4 C3 C C3 N N N 0 -2.282 -1.006 0.409
5 C4 C C4 N N N 0 -2.958 0.201 0.656
6 C5 C C5 N N N 0 -2.444 1.366 0.166
7 O1 O O1 N N N 0 -2.731 -2.056 0.841
8 C6 C C6 N N N 0 0.652 0.125 -1.588
9 C7 C C7 N Y N 0 3.988 0.241 1.078
10 C8 C C8 N Y N 0 3.445 1.418 0.599
11 C9 C C9 N Y N 0 2.365 1.381 -0.263
12 C10 C C10 N Y N 0 1.829 0.166 -0.647
13 C11 C C11 N Y N 0 2.372 -1.012 -0.168
14 C12 C C12 N Y N 0 3.456 -0.975 0.69
15 C13 C C13 N N N 0 -3.146 2.675 0.422
16 O2 O O2 N N N 0 -0.467 -2.227 -0.549
17 H1 H H1 N N N 0 -0.834 2.248 -0.963
18 H3 H H3 N N N 0 -3.874 0.206 1.228
19 H5 H H5 N N N 0 0.692 -0.789 -2.18
20 H6 H H6 N N N 0 0.687 0.989 -2.251
21 H7 H H7 N N N 0 4.832 0.27 1.752
22 H8 H H8 N N N 0 3.864 2.367 0.899
23 H9 H H9 N N N 0 1.941 2.301 -0.637
24 H10 H H10 N N N 0 1.954 -1.961 -0.468
25 H11 H H11 N N N 0 3.88 -1.894 1.064
26 H12 H H12 N N N 0 -3.855 2.87 -0.382
27 H13 H H13 N N N 0 -3.678 2.622 1.372
28 H14 H H14 N N N 0 -2.411 3.479 0.462
29 H15 H H15 N N N 0 -0.903 -3.0 -0.165



1BZ : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 N1 O N sing 1.42 N N
2 O1 C3 O C doub 1.22 N N
3 N1 C3 N C sing 1.35 N N
4 N1 C2 N C sing 1.36 N N
5 C6 C2 C C sing 1.51 N N
6 C6 C10 C C sing 1.51 N N
7 C3 C4 C C sing 1.41 N N
8 C2 C1 C C doub 1.35 N N
9 C4 C5 C C doub 1.36 N N
10 C1 C5 C C sing 1.4 N N
11 C5 C13 C C sing 1.51 N N
12 C10 C11 C C doub 1.38 N Y
13 C10 C9 C C sing 1.38 N Y
14 C11 C12 C C sing 1.38 N Y
15 C9 C8 C C doub 1.38 N Y
16 C12 C7 C C doub 1.38 N Y
17 C8 C7 C C sing 1.38 N Y
18 C1 H1 C H sing 1.08 N N
19 C4 H3 C H sing 1.08 N N
20 C6 H5 C H sing 1.09 N N
21 C6 H6 C H sing 1.09 N N
22 C7 H7 C H sing 1.08 N N
23 C8 H8 C H sing 1.08 N N
24 C9 H9 C H sing 1.08 N N
25 C11 H10 C H sing 1.08 N N
26 C12 H11 C H sing 1.08 N N
27 C13 H12 C H sing 1.09 N N
28 C13 H13 C H sing 1.09 N N
29 C13 H14 C H sing 1.09 N N
30 O2 H15 O H sing 0.97 N N



1BZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1BZ 4i3l Open in New Window Bound ligand 1 1