Chemical Components in the PDB

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4OY : Summary

Code

4OY

One-letter code

X

Molecule name

2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

Formula

C22 H19 N O3 S

Formal charge

0

Molecular weight

377.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)Nc2c(c(cs2)C3CCc4ccccc4C3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@H]3CCc4ccccc4C3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)Nc2c(c(cs2)[C@H]3CCc4ccccc4C3)C(=O)O

IUPAC InChI

InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m0/s1

IUPAC InChI key

ITAWNUSVGMPVHR-KRWDZBQOSA-N
4OY

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-07

Last modified at

2022-05-20

Status

Released

Obsoleted

Not Assigned



4OY : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -5.543 0.139 -1.789
2 C5 C C2 N Y N 0 -7.43 -0.443 -0.445
3 C4 C C3 N Y N 0 -6.623 -0.447 0.674
4 C3 C C4 N Y N 0 -5.267 -0.165 0.567
5 C2 C C5 N Y N 0 -4.729 0.137 -0.664
6 C6 C C6 N Y N 0 -6.888 -0.15 -1.682
7 C7 C C7 N N N 0 -3.274 0.479 -0.851
8 C8 C C8 S N N 0 -2.455 0.015 0.352
9 O1 O O1 N N N 0 0.13 -2.332 1.281
10 O3 O O2 N N N 0 3.498 1.898 -0.068
11 C16 C C9 N N N 0 3.636 0.691 -0.056
12 C17 C C10 N Y N 0 4.988 0.1 -0.134
13 C18 C C11 N Y N 0 5.15 -1.286 -0.127
14 C19 C C12 N Y N 0 6.415 -1.831 -0.2
15 C20 C C13 N Y N 0 7.523 -1.006 -0.281
16 C21 C C14 N Y N 0 7.37 0.37 -0.289
17 C22 C C15 N Y N 0 6.11 0.927 -0.222
18 N1 N N1 N N N 0 2.555 -0.11 0.028
19 C13 C C16 N Y N 0 1.287 0.443 0.101
20 C14 C C17 N Y N 0 0.124 -0.28 0.19
21 C15 C C18 N N N 0 0.079 -1.743 0.218
22 O2 O O3 N N N 0 -0.018 -2.437 -0.934
23 C11 C C19 N Y N 0 -1.053 0.559 0.252
24 C12 C C20 N Y N 0 -0.774 1.854 0.211
25 S1 S S1 N Y N 0 0.958 2.115 0.101
26 C9 C C21 N N N 0 -3.124 0.545 1.626
27 C10 C C22 N N N 0 -4.441 -0.203 1.826
28 H1 H H1 N N N 0 -5.121 0.372 -2.756
29 H2 H H2 N N N 0 -8.483 -0.668 -0.355
30 H3 H H3 N N N 0 -7.048 -0.676 1.64
31 H4 H H4 N N N 0 -7.515 -0.147 -2.562
32 H5 H H5 N N N 0 -2.901 -0.011 -1.75
33 H6 H H6 N N N 0 -3.17 1.559 -0.961
34 H7 H H7 N N N 0 -2.425 -1.074 0.378
35 H8 H H8 N N N 0 4.286 -1.931 -0.064
36 H9 H H9 N N N 0 6.541 -2.903 -0.194
37 H10 H H10 N N N 0 8.511 -1.437 -0.337
38 H11 H H11 N N N 0 8.239 1.008 -0.352
39 H12 H H12 N N N 0 5.992 2.0 -0.233
40 H13 H H13 N N N 0 2.665 -1.074 0.037
41 H14 H H14 N N N 0 -0.044 -3.401 -0.865
42 H15 H H15 N N N 0 -1.512 2.641 0.245
43 H16 H H16 N N N 0 -2.471 0.373 2.482
44 H17 H H17 N N N 0 -3.319 1.612 1.522
45 H18 H H18 N N N 0 -5.0 0.265 2.636
46 H19 H H19 N N N 0 -4.23 -1.24 2.086



4OY : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C6 C C doub 1.38 N Y
2 C5 C4 C C sing 1.38 N Y
3 C6 C1 C C sing 1.38 N Y
4 C4 C3 C C doub 1.39 N Y
5 C1 C2 C C doub 1.39 N Y
6 C3 C2 C C sing 1.38 N Y
7 C3 C10 C C sing 1.51 N N
8 C2 C7 C C sing 1.51 N N
9 C10 C9 C C sing 1.53 N N
10 C7 C8 C C sing 1.53 N N
11 C9 C8 C C sing 1.53 N N
12 C8 C11 C C sing 1.51 N N
13 C12 C11 C C doub 1.33 N Y
14 C12 S1 C S sing 1.76 N Y
15 C11 C14 C C sing 1.45 N Y
16 S1 C13 S C sing 1.7 N Y
17 O1 C15 O C doub 1.22 N N
18 C14 C15 C C sing 1.46 N N
19 C14 C13 C C doub 1.37 N Y
20 C15 O2 C O sing 1.35 N N
21 C13 N1 C N sing 1.39 N N
22 N1 C16 N C sing 1.35 N N
23 O3 C16 O C doub 1.21 N N
24 C16 C17 C C sing 1.48 N N
25 C17 C22 C C doub 1.4 N Y
26 C17 C18 C C sing 1.4 N Y
27 C22 C21 C C sing 1.38 N Y
28 C18 C19 C C doub 1.38 N Y
29 C21 C20 C C doub 1.38 N Y
30 C19 C20 C C sing 1.38 N Y
31 C1 H1 C H sing 1.08 N N
32 C5 H2 C H sing 1.08 N N
33 C4 H3 C H sing 1.08 N N
34 C6 H4 C H sing 1.08 N N
35 C7 H5 C H sing 1.09 N N
36 C7 H6 C H sing 1.09 N N
37 C8 H7 C H sing 1.09 N N
38 C18 H8 C H sing 1.08 N N
39 C19 H9 C H sing 1.08 N N
40 C20 H10 C H sing 1.08 N N
41 C21 H11 C H sing 1.08 N N
42 C22 H12 C H sing 1.08 N N
43 N1 H13 N H sing 0.97 N N
44 O2 H14 O H sing 0.97 N N
45 C12 H15 C H sing 1.08 N N
46 C9 H16 C H sing 1.09 N N
47 C9 H17 C H sing 1.09 N N
48 C10 H18 C H sing 1.09 N N
49 C10 H19 C H sing 1.09 N N



4OY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4OY 7p0o Open in New Window Bound ligand 1 1