Chemical Components in the PDB

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QM6 : Summary

Code

QM6

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H19 N3 O5

Formal charge

0

Molecular weight

393.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2oc1C(=O)O
SMILES CACTVS 3.385 OC(=O)c1oc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(o2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4
Canonical SMILES CACTVS 3.385 OC(=O)c1oc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(o2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4

IUPAC InChI

InChI=1S/C21H19N3O5/c25-19(12-5-7-13(8-6-12)23-21(28)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)29-18(16)20(26)27/h1-8,14H,9-11H2,(H,22,25)(H,26,27)(H2,23,24,28)

IUPAC InChI key

HQJPRWMHEFULOK-UHFFFAOYSA-N
QM6

wwPDB Information

Atom count

48 (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



QM6 : Atoms of Molecule

Total Number of Atoms: 48
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 -1.791 2.579 -1.197
2 C17 C C2 N Y N 0 -0.828 1.641 -0.817
3 C15 C C3 N N N 0 0.597 2.021 -0.772
4 C13 C C4 N N N 0 2.94 1.492 -0.362
5 C12 C C5 N Y N 0 3.762 0.307 0.075
6 C11 C C6 N Y N 0 4.364 -0.711 -0.786
7 C10 C C7 N Y N 0 4.391 -0.927 -2.166
8 C20 C C8 N Y N 0 -3.506 0.931 -0.888
9 C19 C C9 N Y N 0 -3.121 2.224 -1.231
10 C02 C C10 N N N 0 3.714 0.72 2.549
11 C04 C C11 N Y N 0 4.1 -0.029 1.347
12 C06 C C12 N Y N 0 5.027 -1.6 0.081
13 C07 C C13 N Y N 0 5.7 -2.692 -0.455
14 C08 C C14 N Y N 0 5.711 -2.89 -1.819
15 C09 C C15 N Y N 0 5.063 -2.005 -2.669
16 C22 C C16 N N N 0 -5.338 -0.318 -0.038
17 C25 C C17 N N N 0 -7.139 -1.713 0.825
18 C26 C C18 N N N 0 -8.541 -1.462 1.386
19 C27 C C19 N N N 0 -8.31 -2.59 0.377
20 C28 C C20 N Y N 0 -2.548 -0.009 -0.521
21 C29 C C21 N Y N 0 -1.218 0.342 -0.479
22 N14 N N1 N N N 0 1.525 1.115 -0.406
23 N21 N N2 N N N 0 -4.853 0.574 -0.924
24 N24 N N3 N N N 0 -6.612 -0.744 -0.139
25 O01 O O1 N N N 0 3.04 1.726 2.448
26 O03 O O2 N N N 0 4.108 0.291 3.766
27 O05 O O3 N Y N 0 4.843 -1.156 1.339
28 O16 O O4 N N N 0 0.935 3.151 -1.066
29 O23 O O5 N N N 0 -4.625 -0.738 0.854
30 H181 H H1 N N N 0 -1.494 3.584 -1.458
31 H132 H H2 N N N 0 3.076 2.309 0.346
32 H131 H H3 N N N 0 3.262 1.812 -1.353
33 H101 H H4 N N N 0 3.882 -0.246 -2.832
34 H191 H H5 N N N 0 -3.866 2.948 -1.524
35 H071 H H6 N N N 0 6.214 -3.383 0.197
36 H081 H H7 N N N 0 6.236 -3.739 -2.231
37 H091 H H8 N N N 0 5.084 -2.174 -3.736
38 H251 H H9 N N N 0 -6.403 -2.16 1.493
39 H261 H H10 N N N 0 -8.726 -1.744 2.422
40 H262 H H11 N N N 0 -9.071 -0.576 1.037
41 H271 H H12 N N N 0 -8.689 -2.445 -0.635
42 H272 H H13 N N N 0 -8.344 -3.613 0.751
43 H281 H H14 N N N 0 -2.85 -1.011 -0.255
44 H291 H H15 N N N 0 -0.476 -0.386 -0.185
45 H141 H H16 N N N 0 1.256 0.213 -0.171
46 H211 H H17 N N N 0 -5.442 0.967 -1.587
47 H241 H H18 N N N 0 -7.181 -0.409 -0.849
48 H1 H H19 N N N 0 3.83 0.817 4.528



QM6 : Chemical Bonds

Total Number of Bonds: 51
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 O05 C04 O C sing 1.35 N Y
5 C06 O05 C O sing 1.35 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 1.37 N Y
10 C11 C10 C C doub 1.4 N Y
11 C12 C11 C C sing 1.46 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 N14 H141 N H sing 0.97 N N
49 N21 H211 N H sing 0.97 N N
50 N24 H241 N H sing 0.97 N N
51 O03 H1 O H sing 0.97 N N



QM6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QM6 5sq7 Open in New Window Bound ligand 1 1