Chemical Components in the PDB

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17Z : Summary

Code

17Z

One-letter code

X

Molecule name

2-methylnaphthalene-1,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methylnaphthalene-1,4-diol
OpenEye OEToolkits 1.7.6 2-methylnaphthalene-1,4-diol

Formula

C11 H10 O2

Formal charge

0

Molecular weight

174.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc2c1ccccc1c(O)c(c2)C
SMILES CACTVS 3.370 Cc1cc(O)c2ccccc2c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c2ccccc2c1O)O
Canonical SMILES CACTVS 3.370 Cc1cc(O)c2ccccc2c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c2ccccc2c1O)O

IUPAC InChI

InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3

IUPAC InChI key

ZJTLZYDQJHKRMQ-UHFFFAOYSA-N
17Z

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



17Z : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C8 C C8 N Y N 0 1.469 1.405 0.017
2 C13 C C13 N Y N 0 0.128 1.664 0.014
3 O20 O O20 N N N 0 -0.32 2.948 0.015
4 C12 C C12 N Y N 0 -0.789 0.594 0.01
5 C17 C C17 N Y N 0 -2.175 0.821 0.007
6 C16 C C16 N Y N 0 -3.031 -0.237 0.003
7 C15 C C15 N Y N 0 -2.554 -1.546 0.002
8 C14 C C14 N Y N 0 -1.217 -1.804 0.005
9 C11 C C11 N Y N 0 -0.303 -0.737 0.009
10 C10 C C10 N Y N 0 1.087 -0.965 0.012
11 O19 O O19 N N N 0 1.572 -2.235 0.012
12 C9 C C9 N Y N 0 1.946 0.097 0.01
13 C18 C C18 N N N 0 3.433 -0.15 0.014
14 H1 H H1 N N N 0 2.169 2.227 0.019
15 H2 H H2 N N N 0 -0.448 3.32 -0.868
16 H3 H H3 N N N 0 -2.56 1.831 0.008
17 H4 H H4 N N N 0 -4.097 -0.059 0.001
18 H5 H H5 N N N 0 -3.254 -2.368 -0.001
19 H6 H H6 N N N 0 -0.861 -2.823 0.005
20 H7 H H7 N N N 0 1.714 -2.601 -0.872
21 H8 H H8 N N N 0 3.793 -0.213 -1.013
22 H9 H H9 N N N 0 3.937 0.67 0.525
23 H10 H H10 N N N 0 3.644 -1.086 0.531



17Z : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O19 C10 O C sing 1.36 N N
2 C14 C15 C C doub 1.36 N Y
3 C14 C11 C C sing 1.4 N Y
4 C15 C16 C C sing 1.39 N Y
5 C10 C11 C C sing 1.41 N Y
6 C10 C9 C C doub 1.37 N Y
7 C11 C12 C C doub 1.42 N Y
8 C16 C17 C C doub 1.36 N Y
9 C18 C9 C C sing 1.51 N N
10 C9 C8 C C sing 1.39 N Y
11 C12 C17 C C sing 1.4 N Y
12 C12 C13 C C sing 1.41 N Y
13 C8 C13 C C doub 1.37 N Y
14 C13 O20 C O sing 1.36 N N
15 C8 H1 C H sing 1.08 N N
16 O20 H2 O H sing 0.97 N N
17 C17 H3 C H sing 1.08 N N
18 C16 H4 C H sing 1.08 N N
19 C15 H5 C H sing 1.08 N N
20 C14 H6 C H sing 1.08 N N
21 O19 H7 O H sing 0.97 N N
22 C18 H8 C H sing 1.09 N N
23 C18 H9 C H sing 1.09 N N
24 C18 H10 C H sing 1.09 N N



17Z : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
17Z 4hqm Open in New Window Bound ligand 2 1