Chemical Components in the PDB

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G9N : Summary

Code

G9N

One-letter code

X

Molecule name

(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide

Formula

C23 H22 Cl2 N2 O3 S

Formal charge

0

Molecular weight

477.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl
Canonical SMILES CACTVS 3.385 COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl

IUPAC InChI

InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m1/s1

IUPAC InChI key

UNVKYJSNMVDZJE-JOCHJYFZSA-N
G9N

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-07

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



G9N : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -5.907 0.639 -0.223
2 C5 C C2 N Y N 0 -7.053 1.15 0.356
3 C6 C C3 N Y N 0 -7.724 0.421 1.321
4 C7 C C4 N N N 0 -4.186 -1.16 -0.476
5 C8 C C5 N N N 0 -2.961 -0.725 0.331
6 C10 C C6 N N N 0 -0.543 -1.014 0.255
7 C17 C C7 N Y N 0 0.467 -1.301 -4.098
8 C20 C C8 N N N 0 2.549 -3.399 0.763
9 C24 C C9 N Y N 0 3.236 0.817 1.016
10 C26 C C10 N Y N 0 2.417 3.055 0.752
11 C28 C C11 N Y N 0 1.061 1.199 0.065
12 C31 C C12 N N N 0 3.827 4.833 1.465
13 O30 O O1 N N N 0 2.593 4.396 0.892
14 C27 C C13 N Y N 0 1.241 2.562 0.203
15 CL CL CL1 N N N 0 -0.005 3.659 -0.306
16 C25 C C14 N Y N 0 3.413 2.18 1.158
17 C23 C C15 N Y N 0 2.06 0.323 0.467
18 N13 N N1 N N N 0 1.882 -1.058 0.318
19 C19 C C16 N N N 0 2.797 -1.913 0.818
20 O22 O O2 N N N 0 3.819 -1.487 1.313
21 C11 C C17 S N N 0 0.703 -1.574 -0.381
22 C14 C C18 N Y N 0 0.757 -1.16 -1.829
23 C18 C C19 N Y N 0 0.312 -1.889 -2.854
24 C16 C C20 N Y N 0 1.042 -0.098 -4.083
25 S15 S S1 N Y N 0 1.424 0.353 -2.427
26 O12 O O3 N N N 0 -0.46 -0.335 1.256
27 N9 N N2 N N N 0 -1.75 -1.269 -0.287
28 C3 C C21 N Y N 0 -5.432 -0.601 0.161
29 C2 C C22 N Y N 0 -6.1 -1.327 1.129
30 C1 C C23 N Y N 0 -7.249 -0.819 1.705
31 H1 H H1 N N N 0 -5.385 1.207 -0.979
32 H2 H H2 N N N 0 -7.425 2.119 0.057
33 H3 H H3 N N N 0 -8.619 0.821 1.774
34 H4 H H4 N N N 0 -4.1 -0.787 -1.496
35 H5 H H5 N N N 0 -4.243 -2.249 -0.491
36 H6 H H6 N N N 0 -2.904 0.363 0.347
37 H7 H H7 N N N 0 -3.047 -1.099 1.352
38 H8 H H8 N N N 0 0.15 -1.783 -5.011
39 H9 H H9 N N N 0 1.593 -3.626 1.235
40 H10 H H10 N N N 0 2.526 -3.725 -0.277
41 H12 H H12 N N N 0 4.014 0.136 1.328
42 H13 H H13 N N N 0 0.146 0.816 -0.362
43 H14 H H14 N N N 0 3.929 4.418 2.467
44 H15 H H15 N N N 0 4.656 4.492 0.845
45 H16 H H16 N N N 0 3.837 5.921 1.519
46 H17 H H17 N N N 0 4.328 2.563 1.584
47 H18 H H18 N N N 0 0.688 -2.662 -0.315
48 H19 H H19 N N N 0 -0.136 -2.863 -2.724
49 H20 H H20 N N N 0 1.243 0.507 -4.956
50 H21 H H21 N N N 0 -1.817 -1.813 -1.088
51 H22 H H22 N N N 0 -5.728 -2.296 1.429
52 H23 H H23 N N N 0 -7.773 -1.388 2.458
53 CL1 CL CL2 N N Y 0 3.871 -4.261 1.634



G9N : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C31 O30 C O sing 1.43 N N
2 O30 C26 O C sing 1.36 N N
3 C6 C5 C C doub 1.38 N Y
4 C6 C1 C C sing 1.38 N Y
5 C5 C4 C C sing 1.38 N Y
6 C26 C25 C C doub 1.39 N Y
7 C26 C27 C C sing 1.39 N Y
8 C25 C24 C C sing 1.38 N Y
9 C1 C2 C C doub 1.38 N Y
10 C4 C3 C C doub 1.38 N Y
11 CL C27 CL C sing 1.74 N N
12 C27 C28 C C doub 1.38 N Y
13 C24 C23 C C doub 1.39 N Y
14 C2 C3 C C sing 1.38 N Y
15 C3 C7 C C sing 1.51 N N
16 C28 C23 C C sing 1.39 N Y
17 C23 N13 C N sing 1.4 N N
18 C20 C19 C C sing 1.51 N N
19 C7 C8 C C sing 1.53 N N
20 O12 C10 O C doub 1.21 N N
21 N13 C19 N C sing 1.35 N N
22 N13 C11 N C sing 1.46 N N
23 S15 C16 S C sing 1.76 N Y
24 S15 C14 S C sing 1.76 N Y
25 C19 O22 C O doub 1.21 N N
26 C10 C11 C C sing 1.51 N N
27 C10 N9 C N sing 1.35 N N
28 C8 N9 C N sing 1.46 N N
29 C11 C14 C C sing 1.51 N N
30 C16 C17 C C doub 1.33 N Y
31 C14 C18 C C doub 1.33 N Y
32 C17 C18 C C sing 1.38 N Y
33 C4 H1 C H sing 1.08 N N
34 C5 H2 C H sing 1.08 N N
35 C6 H3 C H sing 1.08 N N
36 C7 H4 C H sing 1.09 N N
37 C7 H5 C H sing 1.09 N N
38 C8 H6 C H sing 1.09 N N
39 C8 H7 C H sing 1.09 N N
40 C17 H8 C H sing 1.08 N N
41 C20 H9 C H sing 1.09 N N
42 C20 H10 C H sing 1.09 N N
43 C24 H12 C H sing 1.08 N N
44 C28 H13 C H sing 1.08 N N
45 C31 H14 C H sing 1.09 N N
46 C31 H15 C H sing 1.09 N N
47 C31 H16 C H sing 1.09 N N
48 C25 H17 C H sing 1.08 N N
49 C11 H18 C H sing 1.09 N N
50 C18 H19 C H sing 1.08 N N
51 C16 H20 C H sing 1.08 N N
52 N9 H21 N H sing 0.97 N N
53 C2 H22 C H sing 1.08 N N
54 C1 H23 C H sing 1.08 N N
55 C20 CL1 C CL sing 1.8 N N



G9N : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
G9N 6hkq Open in New Window Bound ligand 1 1