Chemical Components in the PDB

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90R : Summary

Code

90R

One-letter code

X

Molecule name

5-hydroxy-2-methylnaphthalene-1,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-2-methylnaphthalene-1,4-dione
OpenEye OEToolkits 2.0.6 2-methyl-5-oxidanyl-naphthalene-1,4-dione

Formula

C11 H8 O3

Formal charge

0

Molecular weight

188.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(cccc1O)C(C(C)=C2)=O
SMILES CACTVS 3.385 CC1=CC(=O)c2c(O)cccc2C1=O
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)c2c(cccc2O)C1=O
Canonical SMILES CACTVS 3.385 CC1=CC(=O)c2c(O)cccc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)c2c(cccc2O)C1=O

IUPAC InChI

InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

IUPAC InChI key

VCMMXZQDRFWYSE-UHFFFAOYSA-N
90R

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



90R : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O1 N N N 0 0.531 -2.608 -0.015
2 C5 C C1 N N N 0 -0.075 -1.554 -0.009
3 C2 C C2 N Y N 0 0.663 -0.277 -0.007
4 C6 C C3 N Y N 0 2.059 -0.255 -0.013
5 O1 O O2 N N N 0 2.759 -1.416 -0.019
6 C9 C C4 N Y N 0 2.729 0.969 -0.011
7 C10 C C5 N Y N 0 2.02 2.151 -0.005
8 C8 C C6 N Y N 0 0.632 2.142 0.001
9 C1 C C7 N Y N 0 -0.054 0.934 -0.001
10 C4 C C8 N N N 0 -1.532 0.901 0.004
11 O2 O O3 N N N 0 -2.165 1.938 0.01
12 C3 C C9 N N N 0 -2.234 -0.396 0.002
13 C11 C C10 N N N 0 -3.74 -0.426 0.007
14 C7 C C11 N N N 0 -1.55 -1.548 -0.009
15 H1 H H1 N N N 0 2.966 -1.755 0.862
16 H2 H H2 N N N 0 3.809 0.99 -0.015
17 H3 H H3 N N N 0 2.55 3.092 -0.004
18 H4 H H4 N N N 0 0.086 3.074 0.006
19 H8 H H8 N N N 0 -4.107 -0.43 -1.019
20 H9 H H9 N N N 0 -4.084 -1.324 0.519
21 H10 H H10 N N N 0 -4.119 0.455 0.525
22 H11 H H11 N N N 0 -2.086 -2.485 -0.015



90R : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C6 O C sing 1.36 N N
2 O3 C5 O C doub 1.22 N N
3 C6 C9 C C doub 1.4 N Y
4 C6 C2 C C sing 1.4 N Y
5 C9 C10 C C sing 1.38 N Y
6 C5 C2 C C sing 1.47 N N
7 C5 C7 C C sing 1.48 N N
8 C2 C1 C C doub 1.41 N Y
9 C10 C8 C C doub 1.39 N Y
10 C7 C3 C C doub 1.34 N N
11 C1 C8 C C sing 1.39 N Y
12 C1 C4 C C sing 1.48 N N
13 C4 C3 C C sing 1.47 N N
14 C4 O2 C O doub 1.21 N N
15 C3 C11 C C sing 1.51 N N
16 O1 H1 O H sing 0.97 N N
17 C9 H2 C H sing 1.08 N N
18 C10 H3 C H sing 1.08 N N
19 C8 H4 C H sing 1.08 N N
20 C11 H8 C H sing 1.09 N N
21 C11 H9 C H sing 1.09 N N
22 C11 H10 C H sing 1.09 N N
23 C7 H11 C H sing 1.08 N N



90R : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
90R 7ca1 Open in New Window Bound ligand 2 1