Chemical Components in the PDB

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L93 : Summary

Code

L93

One-letter code

X

Molecule name

6-fluoro-N-[(2R)-2-(2-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-fluoro-N-[(2R)-2-(2-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7 6-fluoranyl-~{N}-[(2~{R})-2-(2-methoxyphenoxy)propyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide

Formula

C20 H19 F N2 O4

Formal charge

0

Molecular weight

370.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccccc1OC(C)CNC(=O)C1=CC(=O)Nc2ccc(F)cc21
SMILES CACTVS 3.385 COc1ccccc1O[CH](C)CNC(=O)C2=CC(=O)Nc3ccc(F)cc23
SMILES OpenEye OEToolkits 2.0.7 CC(CNC(=O)C1=CC(=O)Nc2c1cc(cc2)F)Oc3ccccc3OC
Canonical SMILES CACTVS 3.385 COc1ccccc1O[C@H](C)CNC(=O)C2=CC(=O)Nc3ccc(F)cc23
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CNC(=O)C1=CC(=O)Nc2c1cc(cc2)F)Oc3ccccc3OC

IUPAC InChI

InChI=1S/C20H19FN2O4/c1-12(27-18-6-4-3-5-17(18)26-2)11-22-20(25)15-10-19(24)23-16-8-7-13(21)9-14(15)16/h3-10,12H,11H2,1-2H3,(H,22,25)(H,23,24)/t12-/m1/s1

IUPAC InChI key

LZQQUMOUOYPMFQ-GFCCVEGCSA-N
L93

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



L93 : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 3.465 2.513 -0.544
2 C4 C C1 N Y N 0 -5.66 0.207 -1.635
3 C5 C C2 N Y N 0 -4.553 -0.535 -1.267
4 C6 C C3 N Y N 0 -3.957 -0.324 -0.034
5 C7 C C4 R N N 0 -2.412 -2.043 -0.593
6 C8 C C5 N N N 0 -3.229 -3.325 -0.411
7 C10 C C6 N N N 0 1.184 -1.135 -0.33
8 C13 C C7 N N N 0 2.157 2.519 -0.851
9 C15 C C8 N Y N 0 5.465 1.372 0.148
10 C17 C C9 N Y N 0 5.396 -0.984 0.618
11 N N N2 N N N 0 -0.152 -1.113 -0.508
12 C1 C C10 N Y N 0 -4.476 0.634 0.832
13 C11 C C11 N N N 0 1.963 0.125 -0.41
14 C18 C C12 N Y N 0 4.049 -1.022 0.329
15 O1 O O1 N N N 0 -2.868 -1.053 0.331
16 O3 O O2 N N N 0 1.623 3.561 -1.187
17 C2 C C13 N Y N 0 -5.586 1.374 0.457
18 C16 C C14 N Y N 0 6.1 0.212 0.533
19 F F F1 N N N 0 6.032 -2.111 1.008
20 C9 C C15 N N N 0 -0.934 -2.34 -0.334
21 C12 C C16 N N N 0 1.364 1.293 -0.787
22 C19 C C17 N Y N 0 3.395 0.146 -0.074
23 C14 C C18 N Y N 0 4.108 1.355 -0.159
24 C C C19 N N N 0 -4.481 1.844 2.879
25 O O O3 N N N 0 -3.895 0.844 2.043
26 O2 O O4 N N N 0 1.75 -2.185 -0.103
27 C3 C C20 N Y N 0 -6.176 1.159 -0.775
28 H1 H H1 N N N 0 3.97 3.34 -0.599
29 H2 H H2 N N N 0 -6.121 0.045 -2.598
30 H3 H H3 N N N 0 -4.153 -1.278 -1.94
31 H4 H H4 N N N 0 -2.536 -1.675 -1.611
32 H5 H H5 N N N 0 -4.282 -3.113 -0.596
33 H6 H H6 N N N 0 -2.881 -4.08 -1.116
34 H7 H H7 N N N 0 -3.105 -3.693 0.607
35 H8 H H8 N N N 0 6.021 2.296 0.086
36 H9 H H9 N N N 0 -0.596 -0.286 -0.752
37 H10 H H10 N N N 0 3.502 -1.949 0.414
38 H11 H H11 N N N 0 -5.991 2.118 1.127
39 H12 H H12 N N N 0 7.153 0.231 0.77
40 H13 H H13 N N N 0 -0.81 -2.708 0.684
41 H14 H H14 N N N 0 -0.586 -3.096 -1.038
42 H15 H H15 N N N 0 0.313 1.31 -1.036
43 H16 H H16 N N N 0 -3.923 1.91 3.813
44 H17 H H17 N N N 0 -4.452 2.807 2.37
45 H18 H H18 N N N 0 -5.516 1.577 3.093
46 H19 H H19 N N N 0 -7.038 1.739 -1.068



L93 : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C13 O C doub 1.22 N N
2 C13 N1 C N sing 1.34 N N
3 C13 C12 C C sing 1.46 N N
4 N1 C14 N C sing 1.38 N N
5 C12 C11 C C doub 1.37 N N
6 C14 C15 C C doub 1.39 N Y
7 C14 C19 C C sing 1.41 N Y
8 C15 C16 C C sing 1.38 N Y
9 C11 C19 C C sing 1.47 N N
10 C11 C10 C C sing 1.48 N N
11 C19 C18 C C doub 1.4 N Y
12 C10 O2 C O doub 1.21 N N
13 C10 N C N sing 1.35 N N
14 C16 C17 C C doub 1.39 N Y
15 N C9 N C sing 1.47 N N
16 C18 C17 C C sing 1.38 N Y
17 C5 C4 C C doub 1.38 N Y
18 C5 C6 C C sing 1.39 N Y
19 C4 C3 C C sing 1.38 N Y
20 C17 F C F sing 1.35 N N
21 O1 C6 O C sing 1.36 N N
22 O1 C7 O C sing 1.43 N N
23 C6 C1 C C doub 1.39 N Y
24 C9 C7 C C sing 1.53 N N
25 C3 C2 C C doub 1.38 N Y
26 C1 C2 C C sing 1.39 N Y
27 C1 O C O sing 1.36 N N
28 C7 C8 C C sing 1.53 N N
29 O C O C sing 1.43 N N
30 N1 H1 N H sing 0.97 N N
31 C4 H2 C H sing 1.08 N N
32 C5 H3 C H sing 1.08 N N
33 C7 H4 C H sing 1.09 N N
34 C8 H5 C H sing 1.09 N N
35 C8 H6 C H sing 1.09 N N
36 C8 H7 C H sing 1.09 N N
37 C15 H8 C H sing 1.08 N N
38 N H9 N H sing 0.97 N N
39 C18 H10 C H sing 1.08 N N
40 C2 H11 C H sing 1.08 N N
41 C16 H12 C H sing 1.08 N N
42 C9 H13 C H sing 1.09 N N
43 C9 H14 C H sing 1.09 N N
44 C12 H15 C H sing 1.08 N N
45 C H16 C H sing 1.09 N N
46 C H17 C H sing 1.09 N N
47 C H18 C H sing 1.09 N N
48 C3 H19 C H sing 1.08 N N



L93 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L93 7gc7 Open in New Window Bound ligand 1 1