Chemical Components in the PDB

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BWC : Summary

Code

BWC

One-letter code

X

Molecule name

5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[(~{Z})-(5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]-2,4-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)-1~{H}-pyrrole-3-carboxamide

Formula

C22 H25 F N4 O2

Formal charge

0

Molecular weight

396.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
SMILES OpenEye OEToolkits 2.0.6 Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)C=C3c4cc(ccc4NC3=O)F
Canonical SMILES CACTVS 3.385 Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4NC3=O)F

IUPAC InChI

InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-

IUPAC InChI key

SRSGVKWWVXWSJT-ATVHPVEESA-N
BWC

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-20

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned



BWC : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAK O O1 N N N 0 2.875 -2.403 0.273
2 CAI C C1 N N N 0 3.742 -1.553 0.169
3 NAH N N1 N N N 0 5.067 -1.776 0.146
4 CAD C C2 N Y N 0 5.779 -0.588 0.016
5 CAC C C3 N Y N 0 7.143 -0.329 -0.052
6 CAB C C4 N Y N 0 7.596 0.968 -0.183
7 CAA C C5 N Y N 0 6.702 2.026 -0.249
8 FAG F F1 N N N 0 7.16 3.29 -0.378
9 CAF C C6 N Y N 0 5.342 1.787 -0.183
10 CAE C C7 N Y N 0 4.877 0.483 -0.05
11 CAJ C C8 N N N 0 3.522 -0.106 0.041
12 CAL C C9 N N N 0 2.313 0.56 0.014
13 CAM C C10 N Y N 0 1.106 -0.17 -0.043
14 CAQ C C11 N Y N 0 -0.089 0.192 0.546
15 CAR C C12 N N N 0 -0.349 1.43 1.365
16 NAN N N2 N Y N 0 0.912 -1.366 -0.702
17 CAO C C13 N Y N 0 -0.361 -1.761 -0.537
18 CAS C C14 N N N 0 -0.97 -3.02 -1.099
19 CAP C C15 N Y N 0 -1.021 -0.821 0.234
20 CAT C C16 N N N 0 -2.434 -0.869 0.651
21 OAU O O2 N N N 0 -2.742 -1.411 1.696
22 NAV N N3 N N N 0 -3.385 -0.311 -0.124
23 CAW C C17 N N N 0 -4.789 -0.358 0.29
24 CAX C C18 N N N 0 -5.655 0.341 -0.759
25 NAY N N4 N N N 0 -7.063 0.294 -0.343
26 CAZ C C19 N N N 0 -7.314 1.219 0.791
27 CBA C C20 N N N 0 -8.848 1.436 0.739
28 CBB C C21 N N N 0 -9.14 1.474 -0.779
29 CBC C C22 N N N 0 -7.954 0.743 -1.435
30 H1 H H1 N N N 0 5.476 -2.654 0.211
31 H2 H H2 N N N 0 7.849 -1.144 -0.001
32 H3 H H3 N N N 0 8.658 1.161 -0.235
33 H4 H H4 N N N 0 4.644 2.609 -0.235
34 H5 H H5 N N N 0 2.291 1.64 0.036
35 H6 H H6 N N N 0 -0.678 2.236 0.709
36 H7 H H7 N N N 0 -1.125 1.222 2.102
37 H8 H H8 N N N 0 0.567 1.727 1.875
38 H9 H H9 N N N 0 1.588 -1.846 -1.205
39 H10 H H10 N N N 0 -1.385 -2.814 -2.085
40 H11 H H11 N N N 0 -0.202 -3.79 -1.181
41 H12 H H12 N N N 0 -1.763 -3.367 -0.436
42 H13 H H13 N N N 0 -3.14 0.121 -0.957
43 H14 H H14 N N N 0 -5.105 -1.397 0.388
44 H15 H H15 N N N 0 -4.902 0.147 1.25
45 H16 H H16 N N N 0 -5.34 1.38 -0.857
46 H17 H H17 N N N 0 -5.543 -0.165 -1.719
47 H19 H H19 N N N 0 -7.023 0.758 1.735
48 H20 H H20 N N N 0 -6.785 2.16 0.644
49 H21 H H21 N N N 0 -9.371 0.605 1.212
50 H22 H H22 N N N 0 -9.12 2.382 1.208
51 H23 H H23 N N N 0 -10.073 0.954 -0.998
52 H24 H H24 N N N 0 -9.19 2.505 -1.129
53 H25 H H25 N N N 0 -7.417 1.424 -2.095
54 H26 H H26 N N N 0 -8.314 -0.118 -1.999



BWC : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBA CBB C C sing 1.55 N N
2 CBA CAZ C C sing 1.55 N N
3 CBB CBC C C sing 1.54 N N
4 CAZ NAY C N sing 1.48 N N
5 OAU CAT O C doub 1.22 N N
6 NAY CBC N C sing 1.48 N N
7 NAY CAX N C sing 1.47 N N
8 CAS CAO C C sing 1.51 N N
9 CAT CAP C C sing 1.47 N N
10 CAT NAV C N sing 1.35 N N
11 CAO CAP C C doub 1.38 N Y
12 CAO NAN C N sing 1.34 N Y
13 CAP CAQ C C sing 1.41 N Y
14 NAN CAM N C sing 1.38 N Y
15 CAX CAW C C sing 1.53 N N
16 CAQ CAM C C doub 1.38 N Y
17 CAQ CAR C C sing 1.51 N N
18 CAM CAL C C sing 1.41 N N
19 OAK CAI O C doub 1.22 N N
20 NAV CAW N C sing 1.46 N N
21 CAL CAJ C C doub 1.38 Z N
22 CAI CAJ C C sing 1.47 N N
23 CAI NAH C N sing 1.34 N N
24 CAJ CAE C C sing 1.48 N N
25 NAH CAD N C sing 1.39 N N
26 CAE CAD C C doub 1.4 N Y
27 CAE CAF C C sing 1.39 N Y
28 CAD CAC C C sing 1.39 N Y
29 CAF CAA C C doub 1.38 N Y
30 CAC CAB C C doub 1.38 N Y
31 CAA CAB C C sing 1.39 N Y
32 CAA FAG C F sing 1.35 N N
33 NAH H1 N H sing 0.97 N N
34 CAC H2 C H sing 1.08 N N
35 CAB H3 C H sing 1.08 N N
36 CAF H4 C H sing 1.08 N N
37 CAL H5 C H sing 1.08 N N
38 CAR H6 C H sing 1.09 N N
39 CAR H7 C H sing 1.09 N N
40 CAR H8 C H sing 1.09 N N
41 NAN H9 N H sing 0.97 N N
42 CAS H10 C H sing 1.09 N N
43 CAS H11 C H sing 1.09 N N
44 CAS H12 C H sing 1.09 N N
45 NAV H13 N H sing 0.97 N N
46 CAW H14 C H sing 1.09 N N
47 CAW H15 C H sing 1.09 N N
48 CAX H16 C H sing 1.09 N N
49 CAX H17 C H sing 1.09 N N
50 CAZ H19 C H sing 1.09 N N
51 CAZ H20 C H sing 1.09 N N
52 CBA H21 C H sing 1.09 N N
53 CBA H22 C H sing 1.09 N N
54 CBB H23 C H sing 1.09 N N
55 CBB H24 C H sing 1.09 N N
56 CBC H25 C H sing 1.09 N N
57 CBC H26 C H sing 1.09 N N



BWC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BWC 6m13 Open in New Window Bound ligand 2 1