Chemical Components in the PDB

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TS7 : Summary

Code

TS7

One-letter code

X

Molecule name

[(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits 2.0.7 [(1~{R})-6-oxidanyl-1-[4-(1-propylazetidin-3-yl)oxyphenyl]spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Formula

C30 H32 N2 O3

Formal charge

0

Molecular weight

468.587 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
SMILES CACTVS 3.385 CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILES OpenEye OEToolkits 2.0.7 CCCN1CC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
Canonical SMILES CACTVS 3.385 CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

IUPAC InChI

InChI=1S/C30H32N2O3/c1-2-16-31-19-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)17-23(27)18-30(14-15-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,17,26,28,33H,2,14-16,18-20H2,1H3/t28-/m1/s1

IUPAC InChI key

GPFZMYCFXRTLLF-MUUNZHRXSA-N
TS7

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-28

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned



TS7 : Atoms of Molecule

Total Number of Atoms: 67
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -2.25 0.522 -1.093
2 C4 C C1 N Y N 0 -3.414 -3.447 -0.419
3 C5 C C2 N Y N 0 -2.947 -2.159 -0.646
4 C6 C C3 N Y N 0 -2.579 -1.369 0.419
5 C7 C C4 N N N 0 -2.895 -1.693 -2.076
6 C8 C C5 N N N 0 -2.041 -0.433 -2.192
7 C10 C C6 N N N 0 -2.639 1.792 -1.324
8 C13 C C7 N Y N 0 0.295 -0.794 -0.227
9 C15 C C8 N Y N 0 2.181 -0.05 1.051
10 C17 C C9 N Y N 0 -0.013 0.764 1.567
11 C20 C C10 N N N 0 4.325 -0.872 0.435
12 C21 C C11 N N N 0 5.665 -1.302 1.059
13 C22 C C12 N N N 0 5.165 -0.052 -0.561
14 C24 C C13 N N N 0 8.192 1.028 -0.489
15 C26 C C14 N Y N 0 -4.199 3.299 -0.1
16 C28 C C15 N Y N 0 -3.526 4.366 1.936
17 C1 C C16 N Y N 0 -2.703 -1.861 1.714
18 C11 C C17 N Y N 0 -2.948 2.688 -0.189
19 C12 C C18 N Y N 0 -0.538 -0.003 0.544
20 C14 C C19 N Y N 0 1.653 -0.819 0.025
21 C16 C C20 N Y N 0 1.344 0.743 1.823
22 C18 C C21 N N N 0 -1.75 0.125 -3.581
23 C19 C C22 N N N 0 -0.638 -0.555 -2.778
24 C2 C C23 N Y N 0 -3.174 -3.135 1.943
25 C23 C C24 N N N 0 7.542 -0.308 -0.122
26 C25 C C25 N N N 0 9.566 0.772 -1.11
27 C27 C C26 N Y N 0 -4.481 4.134 0.962
28 C29 C C27 N Y N 0 -2.284 3.763 1.853
29 C3 C C28 N Y N 0 -3.529 -3.939 0.87
30 C30 C C29 N Y N 0 -1.989 2.926 0.797
31 C9 C C30 R N N 0 -2.019 0.023 0.267
32 N2 N N2 N N N 0 6.222 -0.062 0.475
33 O1 O O1 N N N 0 -2.736 2.2 -2.465
34 O2 O O2 N N N 0 -3.986 -5.201 1.082
35 O3 O O3 N N N 0 3.517 -0.073 1.301
36 H1 H H1 N N N 0 -3.691 -4.072 -1.256
37 H2 H H2 N N N 0 -2.47 -2.481 -2.698
38 H3 H H3 N N N 0 -3.905 -1.468 -2.42
39 H4 H H4 N N N 0 -0.118 -1.396 -1.023
40 H5 H H5 N N N 0 -0.666 1.382 2.167
41 H6 H H6 N N N 0 3.773 -1.691 -0.027
42 H7 H H7 N N N 0 5.659 -1.31 2.149
43 H8 H H8 N N N 0 6.077 -2.214 0.628
44 H9 H H9 N N N 0 5.432 -0.598 -1.465
45 H10 H H10 N N N 0 4.76 0.939 -0.765
46 H11 H H11 N N N 0 7.561 1.554 -1.206
47 H12 H H12 N N N 0 8.306 1.635 0.409
48 H13 H H13 N N N 0 -4.944 3.123 -0.862
49 H14 H H14 N N N 0 -3.752 5.021 2.765
50 H15 H H15 N N N 0 -2.427 -1.236 2.55
51 H16 H H16 N N N 0 2.303 -1.437 -0.577
52 H17 H H17 N N N 0 1.753 1.342 2.623
53 H21 H H21 N N N 0 -0.313 -1.543 -3.105
54 H18 H H18 N N N 0 -2.156 -0.415 -4.436
55 H19 H H19 N N N 0 -1.703 1.209 -3.689
56 H20 H H20 N N N 0 0.141 0.081 -2.358
57 H22 H H22 N N N 0 -3.265 -3.507 2.953
58 H23 H H23 N N N 0 7.427 -0.915 -1.019
59 H24 H H24 N N N 0 8.172 -0.834 0.595
60 H25 H H25 N N N 0 10.03 1.723 -1.372
61 H26 H H26 N N N 0 10.197 0.245 -0.394
62 H27 H H27 N N N 0 9.452 0.164 -2.008
63 H28 H H28 N N N 0 -5.449 4.608 1.033
64 H29 H H29 N N N 0 -1.543 3.948 2.616
65 H30 H H30 N N N 0 -1.019 2.456 0.733
66 H31 H H31 N N N 0 -2.505 0.687 0.982
67 H33 H H33 N N N 0 -3.292 -5.873 1.1



TS7 : Chemical Bonds

Total Number of Bonds: 72
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C8 N C sing 1.47 N N
2 N1 C10 N C sing 1.35 N N
3 N1 C9 N C sing 1.47 N N
4 C4 C5 C C doub 1.39 N Y
5 C4 C3 C C sing 1.38 N Y
6 C5 C6 C C sing 1.38 N Y
7 C5 C7 C C sing 1.5 N N
8 C6 C1 C C doub 1.39 N Y
9 C6 C9 C C sing 1.51 N N
10 C7 C8 C C sing 1.53 N N
11 C8 C18 C C sing 1.52 N N
12 C8 C19 C C sing 1.53 N N
13 C10 C11 C C sing 1.48 N N
14 C10 O1 C O doub 1.22 N N
15 C13 C12 C C doub 1.38 N Y
16 C13 C14 C C sing 1.38 N Y
17 C15 C14 C C doub 1.39 N Y
18 C15 C16 C C sing 1.39 N Y
19 C15 O3 C O sing 1.36 N N
20 C17 C12 C C sing 1.38 N Y
21 C17 C16 C C doub 1.38 N Y
22 C20 C21 C C sing 1.54 N N
23 C20 C22 C C sing 1.54 N N
24 C20 O3 C O sing 1.43 N N
25 C21 N2 C N sing 1.48 N N
26 C22 N2 C N sing 1.48 N N
27 C24 C23 C C sing 1.53 N N
28 C24 C25 C C sing 1.53 N N
29 C26 C11 C C doub 1.4 N Y
30 C26 C27 C C sing 1.38 N Y
31 C28 C27 C C doub 1.38 N Y
32 C28 C29 C C sing 1.38 N Y
33 C1 C2 C C sing 1.38 N Y
34 C11 C30 C C sing 1.4 N Y
35 C12 C9 C C sing 1.51 N N
36 C18 C19 C C sing 1.53 N N
37 C2 C3 C C doub 1.39 N Y
38 C23 N2 C N sing 1.47 N N
39 C29 C30 C C doub 1.38 N Y
40 C3 O2 C O sing 1.36 N N
41 C4 H1 C H sing 1.08 N N
42 C7 H2 C H sing 1.09 N N
43 C7 H3 C H sing 1.09 N N
44 C13 H4 C H sing 1.08 N N
45 C17 H5 C H sing 1.08 N N
46 C20 H6 C H sing 1.09 N N
47 C21 H7 C H sing 1.09 N N
48 C21 H8 C H sing 1.09 N N
49 C22 H9 C H sing 1.09 N N
50 C22 H10 C H sing 1.09 N N
51 C24 H11 C H sing 1.09 N N
52 C24 H12 C H sing 1.09 N N
53 C26 H13 C H sing 1.08 N N
54 C28 H14 C H sing 1.08 N N
55 C1 H15 C H sing 1.08 N N
56 C14 H16 C H sing 1.08 N N
57 C16 H17 C H sing 1.08 N N
58 C18 H18 C H sing 1.09 N N
59 C18 H19 C H sing 1.09 N N
60 C19 H20 C H sing 1.09 N N
61 C19 H21 C H sing 1.09 N N
62 C2 H22 C H sing 1.08 N N
63 C23 H23 C H sing 1.09 N N
64 C23 H24 C H sing 1.09 N N
65 C25 H25 C H sing 1.09 N N
66 C25 H26 C H sing 1.09 N N
67 C25 H27 C H sing 1.09 N N
68 C27 H28 C H sing 1.08 N N
69 C29 H29 C H sing 1.08 N N
70 C30 H30 C H sing 1.08 N N
71 C9 H31 C H sing 1.09 N N
72 O2 H33 O H sing 0.97 N N



TS7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
TS7 8du8 Open in New Window Bound ligand 2 1