Chemical Components in the PDB

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QOA : Summary

Code

QOA

One-letter code

X

Molecule name

N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-2,3-bis(oxidanyl)propyl]-3-[(2-fluoranyl-4-iodanyl-phenyl)amino]pyridine-4-carboxamide

Formula

C15 H15 F I N3 O3

Formal charge

0

Molecular weight

431.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2
SMILES CACTVS 3.385 OC[CH](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1I)F)Nc2cnccc2C(=O)NCC(CO)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O

IUPAC InChI

InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

IUPAC InChI key

VIUAUNHCRHHYNE-JTQLQIEISA-N
QOA

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-02

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned



QOA : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -1.54 -2.771 -0.121
2 C11 C C2 N Y N 0 -2.527 -1.849 0.269
3 C01 C C3 N Y N 0 1.777 -0.47 0.932
4 C02 C C4 N Y N 0 0.698 -1.262 0.591
5 C03 C C5 N Y N 0 0.497 -1.628 -0.733
6 C04 C C6 N Y N 0 1.384 -1.194 -1.713
7 C05 C C7 N Y N 0 2.462 -0.401 -1.365
8 C06 C C8 N Y N 0 2.658 -0.04 -0.044
9 C12 C C9 N Y N 0 -3.453 -2.248 1.24
10 C13 C C10 N Y N 0 -3.363 -3.518 1.77
11 C15 C C11 N Y N 0 -1.531 -4.032 0.466
12 C16 C C12 N N N 0 -2.584 -0.498 -0.326
13 C19 C C13 N N N 0 -3.543 1.737 -0.47
14 C20 C C14 S N N 0 -4.646 2.549 0.213
15 C21 C C15 N N N 0 -4.705 3.948 -0.404
16 F08 F F1 N N N 0 1.192 -1.548 -3.003
17 I07 I I1 N N N 0 4.288 1.169 0.478
18 N09 N N1 N N N 0 -0.594 -2.431 -1.081
19 N14 N N2 N Y N 0 -2.422 -4.356 1.378
20 N18 N N3 N N N 0 -3.486 0.398 0.121
21 O17 O O1 N N N 0 -1.818 -0.195 -1.22
22 O22 O O2 N N N 0 -5.654 4.744 0.31
23 O23 O O3 N N N 0 -5.903 1.894 0.03
24 H1 H H1 N N N 0 1.931 -0.182 1.962
25 H2 H H2 N N N 0 0.012 -1.598 1.355
26 H3 H H3 N N N 0 3.151 -0.064 -2.125
27 H4 H H4 N N N 0 -4.227 -1.571 1.569
28 H5 H H5 N N N 0 -4.072 -3.83 2.523
29 H6 H H6 N N N 0 -0.782 -4.753 0.172
30 H7 H H7 N N N 0 -3.759 1.656 -1.535
31 H8 H H8 N N N 0 -2.585 2.237 -0.33
32 H9 H H9 N N N 0 -4.43 2.631 1.278
33 H10 H H10 N N N 0 -3.722 4.414 -0.344
34 H11 H H11 N N N 0 -5.008 3.872 -1.449
35 H12 H H12 N N N 0 -0.691 -2.75 -1.992
36 H13 H H13 N N N 0 -4.098 0.156 0.834
37 H14 H H14 N N N 0 -5.744 5.646 -0.028
38 H15 H H15 N N N 0 -6.159 1.787 -0.896



QOA : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 N14 C N doub 1.32 N Y
2 C13 C12 C C sing 1.38 N Y
3 N14 C15 N C sing 1.32 N Y
4 C12 C11 C C doub 1.4 N Y
5 C15 C10 C C doub 1.39 N Y
6 O22 C21 O C sing 1.43 N N
7 C11 C10 C C sing 1.41 N Y
8 C11 C16 C C sing 1.48 N N
9 C10 N09 C N sing 1.39 N N
10 C21 C20 C C sing 1.53 N N
11 C16 O17 C O doub 1.22 N N
12 C16 N18 C N sing 1.35 N N
13 N09 C03 N C sing 1.4 N N
14 N18 C19 N C sing 1.46 N N
15 C20 O23 C O sing 1.43 N N
16 C20 C19 C C sing 1.53 N N
17 F08 C04 F C sing 1.35 N N
18 C03 C04 C C doub 1.39 N Y
19 C03 C02 C C sing 1.39 N Y
20 C04 C05 C C sing 1.38 N Y
21 C02 C01 C C doub 1.38 N Y
22 C05 C06 C C doub 1.38 N Y
23 C01 C06 C C sing 1.38 N Y
24 C06 I07 C I sing 2.1 N N
25 C01 H1 C H sing 1.08 N N
26 C02 H2 C H sing 1.08 N N
27 C05 H3 C H sing 1.08 N N
28 C12 H4 C H sing 1.08 N N
29 C13 H5 C H sing 1.08 N N
30 C15 H6 C H sing 1.08 N N
31 C19 H7 C H sing 1.09 N N
32 C19 H8 C H sing 1.09 N N
33 C20 H9 C H sing 1.09 N N
34 C21 H10 C H sing 1.09 N N
35 C21 H11 C H sing 1.09 N N
36 N09 H12 N H sing 0.97 N N
37 N18 H13 N H sing 0.97 N N
38 O22 H14 O H sing 0.97 N N
39 O23 H15 O H sing 0.97 N N



QOA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QOA 7m0w Open in New Window Bound ligand 1 1