Chemical Components in the PDB

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EI9 : Summary

Code

EI9

One-letter code

X

Molecule name

3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
OpenEye OEToolkits 2.0.7 3-[(1-oxidanylidene-2~{H}-isoquinolin-7-yl)-(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonyl fluoride

Formula

C21 H16 F N3 O5 S2

Formal charge

0

Molecular weight

473.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
SMILES CACTVS 3.385 F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4
Canonical SMILES CACTVS 3.385 F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4

IUPAC InChI

InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)

IUPAC InChI key

YZXHBGDGBOTODO-UHFFFAOYSA-N
EI9

wwPDB Information

Atom count

48 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-20

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned



EI9 : 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 C1 C C1 N N N 0 3.069 3.134 1.355
2 C10 C C2 N Y N 0 2.749 -2.886 1.341
3 C11 C C3 N Y N 0 3.51 -4.033 1.219
4 C12 C C4 N Y N 0 1.742 -5.185 0.294
5 C13 C C5 N Y N 0 0.922 -4.076 0.38
6 C14 C C6 N Y N 0 -1.65 0.201 -1.172
7 C15 C C7 N Y N 0 -1.495 1.438 -1.769
8 C16 C C8 N Y N 0 -2.458 2.414 -1.597
9 C17 C C9 N Y N 0 -3.577 2.154 -0.828
10 C18 C C10 N Y N 0 -3.732 0.917 -0.23
11 C19 C C11 N Y N 0 -2.768 -0.059 -0.402
12 C2 C C12 N N N 0 4.995 3.822 0.144
13 C20 C C13 N Y N 0 1.846 1.093 0.582
14 C21 C C14 N Y N 0 2.893 2.001 0.439
15 C3 C C15 N N N 0 4.912 2.811 -0.735
16 C4 C C16 N Y N 0 3.823 1.839 -0.614
17 C5 C C17 N Y N 0 3.684 0.773 -1.503
18 C6 C C18 N Y N 0 2.652 -0.108 -1.35
19 C7 C C19 N Y N 0 1.73 0.044 -0.314
20 C8 C C20 N N N 0 0.564 -1.674 1.04
21 C9 C C21 N Y N 0 1.429 -2.902 0.918
22 N1 N N1 N N N 0 4.099 3.982 1.164
23 N2 N N2 N N N 0 0.682 -0.87 -0.179
24 N3 N N3 N Y N 0 2.993 -5.134 0.707
25 O1 O O1 N N N 0 2.29 3.309 2.275
26 O2 O O2 N N N 0 -1.074 -2.29 -1.173
27 O3 O O3 N N N 0 0.252 -0.729 -2.605
28 O4 O O4 N N N 0 -5.373 1.74 1.55
29 O5 O O5 N N N 0 -6.138 0.057 -0.132
30 S1 S S1 N N N 0 -0.426 -1.046 -1.397
31 S2 S S2 N N N 0 -5.157 0.585 0.75
32 H1 H H1 N N N 0 3.176 -1.989 1.765
33 H2 H H2 N N N 0 4.539 -4.029 1.545
34 H3 H H3 N N N 0 1.355 -6.103 -0.123
35 H4 H H4 N N N 0 -0.099 -4.122 0.033
36 H5 H H5 N N N 0 -0.621 1.642 -2.37
37 H6 H H6 N N N 0 -2.337 3.381 -2.064
38 H7 H H7 N N N 0 -4.329 2.917 -0.693
39 H8 H H8 N N N 0 -2.89 -1.026 0.064
40 H9 H H9 N N N 0 5.8 4.535 0.043
41 H10 H H10 N N N 0 1.13 1.207 1.383
42 H11 H H11 N N N 0 5.639 2.718 -1.528
43 H13 H H13 N N N 0 4.391 0.645 -2.31
44 H14 H H14 N N N 0 2.546 -0.932 -2.041
45 H15 H H15 N N N 0 -0.475 -1.973 1.179
46 H16 H H16 N N N 0 0.89 -1.084 1.897
47 F1 F F1 N N Y 0 -4.772 -0.604 1.765
48 H12 H H12 N N Y 0 4.208 4.731 1.77



EI9 : 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 C11 C10 C C doub 1.38 N Y
2 C11 N3 C N sing 1.32 N Y
3 C10 C9 C C sing 1.39 N Y
4 N3 C12 N C doub 1.32 N Y
5 C9 C8 C C sing 1.51 N N
6 C9 C13 C C doub 1.39 N Y
7 C12 C13 C C sing 1.38 N Y
8 C8 N2 C N sing 1.47 N N
9 O5 S2 O S doub 1.42 N N
10 N2 C7 N C sing 1.4 N N
11 N2 S1 N S sing 1.66 N N
12 O3 S1 O S doub 1.42 N N
13 C6 C7 C C doub 1.4 N Y
14 C6 C5 C C sing 1.37 N Y
15 C7 C20 C C sing 1.38 N Y
16 C5 C4 C C doub 1.39 N Y
17 C20 C21 C C doub 1.39 N Y
18 S1 C14 S C sing 1.76 N N
19 S1 O2 S O doub 1.42 N N
20 C19 C14 C C doub 1.38 N Y
21 C19 C18 C C sing 1.38 N Y
22 S2 C18 S C sing 1.76 N N
23 S2 O4 S O doub 1.42 N N
24 C4 C21 C C sing 1.41 N Y
25 C4 C3 C C sing 1.46 N N
26 C21 C1 C C sing 1.47 N N
27 C3 C2 C C doub 1.34 N N
28 C14 C15 C C sing 1.38 N Y
29 C18 C17 C C doub 1.38 N Y
30 C1 O1 C O doub 1.22 N N
31 C1 N1 C N sing 1.35 N N
32 C2 N1 C N sing 1.37 N N
33 C15 C16 C C doub 1.38 N Y
34 C17 C16 C C sing 1.38 N Y
35 C10 H1 C H sing 1.08 N N
36 C11 H2 C H sing 1.08 N N
37 C12 H3 C H sing 1.08 N N
38 C13 H4 C H sing 1.08 N N
39 C15 H5 C H sing 1.08 N N
40 C16 H6 C H sing 1.08 N N
41 C17 H7 C H sing 1.08 N N
42 C19 H8 C H sing 1.08 N N
43 C2 H9 C H sing 1.08 N N
44 C20 H10 C H sing 1.08 N N
45 C3 H11 C H sing 1.08 N N
46 C5 H13 C H sing 1.08 N N
47 C6 H14 C H sing 1.08 N N
48 C8 H15 C H sing 1.09 N N
49 C8 H16 C H sing 1.09 N N
50 S2 F1 S F sing 1.61 N N
51 N1 H12 N H sing 0.97 N N



EI9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EI9 6u09 Open in New Window Bound ligand 4 1