Chemical Components in the PDB

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QL6 : Summary

Code

QL6

One-letter code

X

Molecule name

3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid
OpenEye OEToolkits 2.0.7 3-[[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]methyl]-1~{H}-indole-2-carboxylic acid

Formula

C21 H20 N4 O4

Formal charge

0

Molecular weight

392.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2[NH]c1C(=O)O
SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4
Canonical SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4

IUPAC InChI

InChI=1S/C21H20N4O4/c26-19(12-5-7-13(8-6-12)23-21(29)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)25-18(16)20(27)28/h1-8,14,25H,9-11H2,(H,22,26)(H,27,28)(H2,23,24,29)

IUPAC InChI key

IKFUIKKYPURVDW-UHFFFAOYSA-N
QL6

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



QL6 : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C18 C C1 N Y N 0 -1.758 2.555 -1.229
2 C17 C C2 N Y N 0 -0.799 1.618 -0.834
3 C15 C C3 N N N 0 0.628 1.992 -0.793
4 C13 C C4 N N N 0 2.968 1.459 -0.371
5 C12 C C5 N Y N 0 3.784 0.276 0.084
6 C11 C C6 N Y N 0 4.356 -0.714 -0.75
7 C10 C C7 N Y N 0 4.361 -0.918 -2.136
8 C20 C C8 N Y N 0 -3.48 0.919 -0.9
9 C19 C C9 N Y N 0 -3.089 2.204 -1.26
10 C02 C C10 N N N 0 3.718 0.75 2.553
11 C04 C C11 N Y N 0 4.109 -0.027 1.369
12 C06 C C12 N Y N 0 5.028 -1.622 0.091
13 C07 C C13 N Y N 0 5.688 -2.713 -0.469
14 C08 C C14 N Y N 0 5.676 -2.893 -1.834
15 C09 C C15 N Y N 0 5.016 -1.994 -2.661
16 C22 C C16 N N N 0 -5.319 -0.31 -0.034
17 C25 C C17 N N N 0 -7.127 -1.685 0.845
18 C26 C C18 N N N 0 -8.529 -1.42 1.399
19 C27 C C19 N N N 0 -8.302 -2.563 0.408
20 C28 C C20 N Y N 0 -2.527 -0.02 -0.517
21 C29 C C21 N Y N 0 -1.195 0.325 -0.478
22 N05 N N1 N Y N 0 4.865 -1.184 1.384
23 N14 N N2 N N N 0 1.551 1.087 -0.412
24 N21 N N3 N N N 0 -4.829 0.567 -0.933
25 N24 N N4 N N N 0 -6.595 -0.732 -0.132
26 O01 O O1 N N N 0 3.048 1.756 2.425
27 O03 O O2 N N N 0 4.102 0.347 3.781
28 O16 O O3 N N N 0 0.971 3.117 -1.102
29 O23 O O4 N N N 0 -4.609 -0.72 0.864
30 H181 H H1 N N N 0 -1.455 3.554 -1.504
31 H132 H H2 N N N 0 3.106 2.285 0.326
32 H131 H H3 N N N 0 3.292 1.763 -1.365
33 H101 H H4 N N N 0 3.847 -0.226 -2.787
34 H191 H H5 N N N 0 -3.83 2.928 -1.565
35 H071 H H6 N N N 0 6.207 -3.416 0.166
36 H081 H H7 N N N 0 6.189 -3.74 -2.266
37 H091 H H8 N N N 0 5.019 -2.149 -3.73
38 H251 H H9 N N N 0 -6.394 -2.126 1.52
39 H261 H H10 N N N 0 -8.717 -1.687 2.439
40 H262 H H11 N N N 0 -9.054 -0.537 1.038
41 H271 H H12 N N N 0 -8.678 -2.431 -0.607
42 H272 H H13 N N N 0 -8.341 -3.581 0.795
43 H281 H H14 N N N 0 -2.834 -1.017 -0.238
44 H291 H H15 N N N 0 -0.456 -0.401 -0.173
45 H051 H H16 N N N 0 5.222 -1.615 2.176
46 H141 H H17 N N N 0 1.278 0.19 -0.165
47 H211 H H18 N N N 0 -5.414 0.953 -1.603
48 H241 H H19 N N N 0 -7.161 -0.405 -0.848
49 H1 H H20 N N N 0 3.82 0.89 4.529



QL6 : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C02 O01 C O doub 1.22 N N
2 O03 C02 O C sing 1.35 N N
3 C04 C02 C C sing 1.47 N N
4 N05 C04 N C sing 1.38 N Y
5 C06 N05 C N sing 1.37 N Y
6 C07 C06 C C doub 1.39 N Y
7 C08 C07 C C sing 1.38 N Y
8 C09 C08 C C doub 1.39 N Y
9 C10 C09 C C sing 1.36 N Y
10 C11 C10 C C doub 1.4 N Y
11 C12 C11 C C sing 1.42 N Y
12 C13 C12 C C sing 1.51 N N
13 N14 C13 N C sing 1.47 N N
14 C15 N14 C N sing 1.35 N N
15 O16 C15 O C doub 1.22 N N
16 C17 C15 C C sing 1.48 N N
17 C18 C17 C C doub 1.4 N Y
18 C19 C18 C C sing 1.38 N Y
19 C20 C19 C C doub 1.39 N Y
20 C22 N21 C N sing 1.35 N N
21 O23 C22 O C doub 1.22 N N
22 N24 C22 N C sing 1.35 N N
23 C25 N24 C N sing 1.46 N N
24 C26 C25 C C sing 1.53 N N
25 C27 C26 C C sing 1.53 N N
26 N21 C20 N C sing 1.39 N N
27 C28 C20 C C sing 1.39 N Y
28 C29 C28 C C doub 1.38 N Y
29 C04 C12 C C doub 1.36 N Y
30 C06 C11 C C sing 1.41 N Y
31 C17 C29 C C sing 1.4 N Y
32 C25 C27 C C sing 1.53 N N
33 C18 H181 C H sing 1.08 N N
34 C13 H132 C H sing 1.09 N N
35 C13 H131 C H sing 1.09 N N
36 C10 H101 C H sing 1.08 N N
37 C19 H191 C H sing 1.08 N N
38 C07 H071 C H sing 1.08 N N
39 C08 H081 C H sing 1.08 N N
40 C09 H091 C H sing 1.08 N N
41 C25 H251 C H sing 1.09 N N
42 C26 H261 C H sing 1.09 N N
43 C26 H262 C H sing 1.09 N N
44 C27 H271 C H sing 1.09 N N
45 C27 H272 C H sing 1.09 N N
46 C28 H281 C H sing 1.08 N N
47 C29 H291 C H sing 1.08 N N
48 N05 H051 N H sing 0.97 N N
49 N14 H141 N H sing 0.97 N N
50 N21 H211 N H sing 0.97 N N
51 N24 H241 N H sing 0.97 N N
52 O03 H1 O H sing 0.97 N N



QL6 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
QL6 5sq6 Open in New Window Bound ligand 1 1
QL6 7gz7 Open in New Window Bound ligand 1 1