Chemical Components in the PDB

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0VJ : Summary

Code

0VJ

One-letter code

X

Molecule name

2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
OpenEye OEToolkits 1.7.6 2-[(4-methoxyphenyl)methyl]-3-oxidanyl-naphthalene-1,4-dione

Formula

C18 H14 O4

Formal charge

0

Molecular weight

294.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(cccc1)C(=O)C(O)=C2Cc3ccc(OC)cc3
SMILES CACTVS 3.370 COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O
Canonical SMILES CACTVS 3.370 COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O

IUPAC InChI

InChI=1S/C18H14O4/c1-22-12-8-6-11(7-9-12)10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,21H,10H2,1H3

IUPAC InChI key

DKOJAMITDVVFPR-UHFFFAOYSA-N
0VJ

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-12

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



0VJ : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 4.34 -2.098 -0.814
2 C02 C C02 N Y N 0 4.811 -0.949 -1.419
3 C03 C C03 N Y N 0 4.137 0.253 -1.264
4 C04 C C04 N Y N 0 2.98 0.301 -0.495
5 C05 C C05 N Y N 0 2.501 -0.868 0.121
6 C06 C C06 N Y N 0 3.187 -2.065 -0.044
7 C07 C C07 N N N 0 2.244 1.57 -0.313
8 C08 C C08 N N N 0 1.014 1.591 0.514
9 C09 C C09 N N N 0 0.559 0.465 1.101
10 C10 C C10 N N N 0 1.268 -0.808 0.939
11 C11 C C11 N N N 0 -0.694 0.516 1.936
12 C12 C C12 N Y N 0 -1.878 0.125 1.089
13 C13 C C13 N Y N 0 -2.262 -1.201 1.008
14 C14 C C14 N Y N 0 -3.346 -1.561 0.232
15 C15 C C15 N Y N 0 -4.051 -0.591 -0.467
16 C16 C C16 N Y N 0 -3.663 0.738 -0.384
17 C17 C C17 N Y N 0 -2.582 1.094 0.398
18 O01 O O01 N N N 0 -5.118 -0.943 -1.231
19 O02 O O02 N N N 0 0.845 -1.813 1.476
20 O03 O O03 N N N 0 2.645 2.59 -0.837
21 O O O N N N 0 0.339 2.752 0.681
22 C C C N N N 0 -5.795 0.108 -1.922
23 H1 H H1 N N N 0 4.87 -3.029 -0.945
24 H2 H H2 N N N 0 5.709 -0.987 -2.016
25 H3 H H3 N N N 0 4.511 1.148 -1.738
26 H4 H H4 N N N 0 2.824 -2.966 0.427
27 H5 H H5 N N N 0 -0.602 -0.177 2.772
28 H6 H H6 N N N 0 -0.837 1.527 2.316
29 H7 H H7 N N N 0 -1.713 -1.955 1.552
30 H8 H H8 N N N 0 -3.646 -2.597 0.169
31 H9 H H9 N N N 0 -4.21 1.495 -0.927
32 H10 H H10 N N N 0 -2.28 2.129 0.462
33 H11 H H11 N N N 0 0.736 3.507 0.225
34 H12 H H12 N N N 0 -6.177 0.83 -1.201
35 H13 H H13 N N N 0 -5.101 0.604 -2.6
36 H14 H H14 N N N 0 -6.625 -0.309 -2.494



0VJ : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C06 C C doub 1.3868662 N Y
2 C01 C02 C C sing 1.381328 N Y
3 C06 C05 C C sing 1.3894712 N Y
4 C02 C03 C C doub 1.3867606 N Y
5 O02 C10 O C doub 1.2154517 N N
6 C05 C10 C C sing 1.4808825 N N
7 C05 C04 C C doub 1.4055098 N Y
8 C03 C04 C C sing 1.390077 N Y
9 C10 C09 C C sing 1.4661016 N N
10 C04 C07 C C sing 1.4782357 N N
11 C17 C16 C C doub 1.3808769 N Y
12 C17 C12 C C sing 1.3827718 N Y
13 C09 C11 C C sing 1.5065972 N N
14 C09 C08 C C doub 1.3488773 N N
15 C16 C15 C C sing 1.3869658 N Y
16 C07 C08 C C sing 1.4823191 N N
17 C07 O03 C O doub 1.2148156 N N
18 C11 C12 C C sing 1.5073639 N N
19 C12 C13 C C doub 1.3828568 N Y
20 C08 O C O sing 1.3533052 N N
21 C15 O01 C O sing 1.3587086 N N
22 C15 C14 C C doub 1.3879936 N Y
23 C13 C14 C C sing 1.3808808 N Y
24 O01 C O C sing 1.4284296 N N
25 C01 H1 C H sing 1.0792692 N N
26 C02 H2 C H sing 1.0790074 N N
27 C03 H3 C H sing 1.0796189 N N
28 C06 H4 C H sing 1.079542 N N
29 C11 H5 C H sing 1.0897747 N N
30 C11 H6 C H sing 1.0894815 N N
31 C13 H7 C H sing 1.0797467 N N
32 C14 H8 C H sing 1.0804003 N N
33 C16 H9 C H sing 1.0803273 N N
34 C17 H10 C H sing 1.0800579 N N
35 O H11 O H sing 0.9672487 N N
36 C H12 C H sing 1.0895178 N N
37 C H13 C H sing 1.0896494 N N
38 C H14 C H sing 1.0908588 N N



0VJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VJ 4fzb Open in New Window Bound ligand 16 1