Chemical Components in the PDB

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OXV : Summary

Code

OXV

One-letter code

X

Molecule name

~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Formula

C33 H44 N4 O5 S

Formal charge

0

Molecular weight

608.791 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[n](C)c3ccccc23)sc4ccccc14
SMILES OpenEye OEToolkits 2.0.7 CCCCC(=O)NCCOCCOCCOCCNC(=O)C[N]1=C(Sc2c1cccc2)CC3=CC=[N](c4c3cccc4)C
Canonical SMILES CACTVS 3.385 CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[n](C)c3ccccc23)sc4ccccc14
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCC(=O)NCCOCCOCCOCCNC(=O)C[N]1=C(Sc2c1cccc2)CC3=CC=[N](c4c3cccc4)C

IUPAC InChI

InChI=1S/C33H44N4O5S/c1-3-4-13-31(38)34-15-18-40-20-22-42-23-21-41-19-16-35-32(39)25-37-29-11-7-8-12-30(29)43-33(37)24-26-14-17-36(2)28-10-6-5-9-27(26)28/h5-12,14,17H,3-4,13,15-16,18-25H2,1-2H3,(H,34,38)(H,35,39)

IUPAC InChI key

HYWIHCYNOZASJE-UHFFFAOYSA-N
OXV

wwPDB Information

Atom count

87 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-15

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned



OXV : Atoms of Molecule

Total Number of Atoms: 87
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C1 N N N 0
2 C12 C C2 N N N 0
3 C01 C C3 N N N 0
4 C02 C C4 N N N 0
5 C03 C C5 N N N 0
6 C04 C C6 N N N 0
7 C05 C C7 N N N 0
8 C08 C C8 N N N 0
9 C09 C C9 N N N 0
10 C14 C C10 N N N 0
11 C15 C C11 N N N 0
12 C17 C C12 N N N 0
13 C18 C C13 N N N 0
14 C20 C C14 N N N 0
15 C22 C C15 N N N 0
16 C24 C C16 N Y N 0
17 C26 C C17 N Y N 0
18 C27 C C18 N Y N 0
19 C28 C C19 N Y N 0
20 C29 C C20 N Y N 0
21 C30 C C21 N Y N 0
22 C31 C C22 N Y N 0
23 C32 C C23 N N N 0
24 C33 C C24 N Y N 0
25 C34 C C25 N Y N 0
26 C35 C C26 N Y N 0
27 C37 C C27 N N N 0
28 C38 C C28 N Y N 0
29 C39 C C29 N Y N 0
30 C40 C C30 N Y N 0
31 C41 C C31 N Y N 0
32 C42 C C32 N Y N 0
33 C43 C C33 N Y N 0
34 N07 N N1 N N N 0
35 N19 N N2 N N N 0
36 N23 N N3 N Y N 0
37 N36 N N4 N Y N 0
38 O06 O O1 N N N 0
39 O10 O O2 N N N 0
40 O13 O O3 N N N 0
41 O16 O O4 N N N 0
42 O21 O O5 N N N 0
43 S25 S S1 N Y N 0
44 H1 H H1 N N N 0
45 H2 H H2 N N N 0
46 H3 H H3 N N N 0
47 H4 H H4 N N N 0
48 H5 H H5 N N N 0
49 H6 H H6 N N N 0
50 H7 H H7 N N N 0
51 H8 H H8 N N N 0
52 H9 H H9 N N N 0
53 H10 H H10 N N N 0
54 H11 H H11 N N N 0
55 H12 H H12 N N N 0
56 H13 H H13 N N N 0
57 H14 H H14 N N N 0
58 H15 H H15 N N N 0
59 H16 H H16 N N N 0
60 H17 H H17 N N N 0
61 H18 H H18 N N N 0
62 H19 H H19 N N N 0
63 H20 H H20 N N N 0
64 H21 H H21 N N N 0
65 H22 H H22 N N N 0
66 H23 H H23 N N N 0
67 H24 H H24 N N N 0
68 H25 H H25 N N N 0
69 H26 H H26 N N N 0
70 H27 H H27 N N N 0
71 H28 H H28 N N N 0
72 H29 H H29 N N N 0
73 H30 H H30 N N N 0
74 H31 H H31 N N N 0
75 H32 H H32 N N N 0
76 H33 H H33 N N N 0
77 H34 H H34 N N N 0
78 H35 H H35 N N N 0
79 H36 H H36 N N N 0
80 H37 H H37 N N N 0
81 H38 H H38 N N N 0
82 H39 H H39 N N N 0
83 H40 H H40 N N N 0
84 H41 H H41 N N N 0
85 H42 H H42 N N N 0
86 H43 H H43 N N N 0
87 H44 H H44 N N N 0



OXV : Chemical Bonds

Total Number of Bonds: 90
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C42 C41 C C doub N Y
2 C42 C43 C C sing N Y
3 C41 C40 C C sing N Y
4 C43 C38 C C doub N Y
5 C40 C39 C C doub N Y
6 C38 C39 C C sing N Y
7 C38 N36 C N sing N Y
8 C39 C33 C C sing N Y
9 C37 N36 C N sing N N
10 N36 C35 N C doub N Y
11 C33 C32 C C sing N N
12 C33 C34 C C doub N Y
13 C32 C24 C C sing N N
14 C35 C34 C C sing N Y
15 C24 N23 C N doub N Y
16 C24 S25 C S sing N Y
17 C22 N23 C N sing N N
18 C22 C20 C C sing N N
19 N23 C27 N C sing N Y
20 S25 C26 S C sing N Y
21 C27 C26 C C doub N Y
22 C27 C28 C C sing N Y
23 C20 O21 C O doub N N
24 C20 N19 C N sing N N
25 C26 C31 C C sing N Y
26 C28 C29 C C doub N Y
27 C31 C30 C C doub N Y
28 N19 C18 N C sing N N
29 C29 C30 C C sing N Y
30 C18 C17 C C sing N N
31 O16 C17 O C sing N N
32 O16 C15 O C sing N N
33 C12 O13 C O sing N N
34 C12 C11 C C sing N N
35 C14 O13 C O sing N N
36 C14 C15 C C sing N N
37 O10 C11 O C sing N N
38 O10 C09 O C sing N N
39 C09 C08 C C sing N N
40 C08 N07 C N sing N N
41 N07 C05 N C sing N N
42 O06 C05 O C doub N N
43 C05 C04 C C sing N N
44 C04 C03 C C sing N N
45 C02 C03 C C sing N N
46 C02 C01 C C sing N N
47 C11 H1 C H sing N N
48 C11 H2 C H sing N N
49 C12 H3 C H sing N N
50 C12 H4 C H sing N N
51 C01 H5 C H sing N N
52 C01 H6 C H sing N N
53 C01 H7 C H sing N N
54 C02 H8 C H sing N N
55 C02 H9 C H sing N N
56 C03 H10 C H sing N N
57 C03 H11 C H sing N N
58 C04 H12 C H sing N N
59 C04 H13 C H sing N N
60 C08 H14 C H sing N N
61 C08 H15 C H sing N N
62 C09 H16 C H sing N N
63 C09 H17 C H sing N N
64 C14 H18 C H sing N N
65 C14 H19 C H sing N N
66 C15 H20 C H sing N N
67 C15 H21 C H sing N N
68 C17 H22 C H sing N N
69 C17 H23 C H sing N N
70 C18 H24 C H sing N N
71 C18 H25 C H sing N N
72 C22 H26 C H sing N N
73 C22 H27 C H sing N N
74 C28 H28 C H sing N N
75 C29 H29 C H sing N N
76 C30 H30 C H sing N N
77 C31 H31 C H sing N N
78 C32 H32 C H sing N N
79 C32 H33 C H sing N N
80 C34 H34 C H sing N N
81 C35 H35 C H sing N N
82 C37 H36 C H sing N N
83 C37 H37 C H sing N N
84 C37 H38 C H sing N N
85 C40 H39 C H sing N N
86 C41 H40 C H sing N N
87 C42 H41 C H sing N N
88 C43 H42 C H sing N N
89 N07 H43 N H sing N N
90 N19 H44 N H sing N N



OXV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OXV 6pq7 Open in New Window Bound ligand 1 1