Chemical Components in the PDB

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QLA : Summary

Code

QLA

One-letter code

X

Molecule name

2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione
OpenEye OEToolkits 2.0.7 2-[(4-fluorophenyl)amino]-3-oxidanyl-naphthalene-1,4-dione

Formula

C16 H10 F N O3

Formal charge

0

Molecular weight

283.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(c3c(C(C(=C1O)Nc2ccc(cc2)F)=O)cccc3)=O
SMILES CACTVS 3.385 OC1=C(Nc2ccc(F)cc2)C(=O)c3ccccc3C1=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(cc3)F
Canonical SMILES CACTVS 3.385 OC1=C(Nc2ccc(F)cc2)C(=O)c3ccccc3C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(cc3)F

IUPAC InChI

InChI=1S/C16H10FNO3/c17-9-5-7-10(8-6-9)18-13-14(19)11-3-1-2-4-12(11)15(20)16(13)21/h1-8,18,21H

IUPAC InChI key

AVGHWZUEYVXFON-UHFFFAOYSA-N
QLA

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-14

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned



QLA : Atoms of Molecule

Total Number of Atoms: 31
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 -2.388 1.424 -0.425
2 O1 O O1 N N N 0 -3.101 2.265 -0.938
3 C2 C C2 N N N 0 -1.037 1.78 0.024
4 O2 O O2 N N N 0 -0.588 3.051 -0.141
5 C3 C C3 N N N 0 -0.23 0.854 0.604
6 O3 O O3 N N N 0 0.036 -1.355 1.314
7 C4 C C4 N Y N 0 2.16 0.576 0.484
8 C5 C C5 N Y N 0 2.015 -0.304 -0.582
9 C6 C C6 N Y N 0 3.123 -0.932 -1.114
10 C7 C C7 N Y N 0 4.38 -0.685 -0.587
11 C8 C C8 N Y N 0 4.528 0.191 0.475
12 C9 C C9 N Y N 0 3.422 0.822 1.011
13 C10 C C10 N N N 0 -0.693 -0.534 0.794
14 C11 C C11 N Y N 0 -2.051 -0.922 0.35
15 C12 C C12 N Y N 0 -2.509 -2.223 0.52
16 C13 C C13 N Y N 0 -3.785 -2.564 0.097
17 C14 C C14 N Y N 0 -4.603 -1.619 -0.492
18 F1 F F1 N N N 0 5.463 -1.3 -1.11
19 C15 C C15 N Y N 0 -4.159 -0.317 -0.667
20 C16 C C16 N Y N 0 -2.883 0.04 -0.248
21 N1 N N1 N N N 0 1.041 1.216 1.02
22 H1 H H1 N N N 0 -1.196 3.623 -0.629
23 H2 H H2 N N N 0 1.035 -0.497 -0.993
24 H3 H H3 N N N 0 3.01 -1.616 -1.942
25 H4 H H4 N N N 0 5.509 0.382 0.885
26 H5 H H5 N N N 0 3.539 1.509 1.836
27 H6 H H6 N N N 0 -1.874 -2.965 0.979
28 H7 H H7 N N N 0 -4.141 -3.575 0.228
29 H8 H H8 N N N 0 -5.594 -1.896 -0.818
30 H9 H H9 N N N 0 -4.802 0.417 -1.128
31 H10 H H10 N N N 0 1.154 1.914 1.684



QLA : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C doub 1.22 N N
2 C15 C14 C C doub 1.39 N Y
3 C15 C16 C C sing 1.39 N Y
4 C1 C16 C C sing 1.48 N N
5 C1 C2 C C sing 1.47 N N
6 F1 C7 F C sing 1.35 N N
7 C6 C7 C C doub 1.39 N Y
8 C6 C5 C C sing 1.38 N Y
9 O2 C2 O C sing 1.36 N N
10 C14 C13 C C sing 1.38 N Y
11 C16 C11 C C doub 1.41 N Y
12 C7 C8 C C sing 1.38 N Y
13 C2 C3 C C doub 1.36 N N
14 C5 C4 C C doub 1.39 N Y
15 C13 C12 C C doub 1.39 N Y
16 C11 C12 C C sing 1.39 N Y
17 C11 C10 C C sing 1.48 N N
18 C8 C9 C C doub 1.38 N Y
19 C4 C9 C C sing 1.39 N Y
20 C4 N1 C N sing 1.4 N N
21 C3 N1 C N sing 1.39 N N
22 C3 C10 C C sing 1.48 N N
23 C10 O3 C O doub 1.21 N N
24 O2 H1 O H sing 0.97 N N
25 C5 H2 C H sing 1.08 N N
26 C6 H3 C H sing 1.08 N N
27 C8 H4 C H sing 1.08 N N
28 C9 H5 C H sing 1.08 N N
29 C12 H6 C H sing 1.08 N N
30 C13 H7 C H sing 1.08 N N
31 C14 H8 C H sing 1.08 N N
32 C15 H9 C H sing 1.08 N N
33 N1 H10 N H sing 0.97 N N



QLA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QLA 6uy4 Open in New Window Bound ligand 1 1