Chemical Components in the PDB

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U5S : Summary

Code

U5S

One-letter code

X

Molecule name

(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid

Formula

C25 H27 F O4

Formal charge

0

Molecular weight

410.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5
Canonical SMILES CACTVS 3.385 Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC5CC5)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5

IUPAC InChI

InChI=1S/C25H27FO4/c1-13-5-10-18(15-6-7-15)22(21(13)24(25(27)28)30-16-8-9-16)19-12-20(26)23-17(14(19)2)4-3-11-29-23/h5,10,12,15-16,24H,3-4,6-9,11H2,1-2H3,(H,27,28)/t24-/m0/s1

IUPAC InChI key

TZYJXTQEMZMKAV-DEOSSOPVSA-N
U5S

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-26

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned



U5S : Atoms of Molecule

Total Number of Atoms: 57
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 1.765 -0.84 1.68
2 C13 C C2 N Y N 0 -3.593 -1.615 -0.686
3 C15 C C3 N Y N 0 -3.505 0.76 -0.359
4 C17 C C4 N N N 0 -1.551 -3.045 -0.477
5 C20 C C5 S N N 0 -1.367 1.93 0.207
6 C21 C C6 N N N 0 -1.043 1.963 1.678
7 C26 C C7 N N N 0 0.319 3.241 -0.881
8 C28 C C8 N N N 0 0.935 3.438 -2.267
9 C01 C C9 N N N 0 4.576 -0.317 -1.355
10 C02 C C10 N N N 0 3.168 -0.659 -1.847
11 C03 C C11 N Y N 0 2.216 -0.692 -0.678
12 C04 C C12 N Y N 0 2.675 -0.805 0.623
13 C06 C C13 N N N 0 4.896 -1.213 -0.152
14 C07 C C14 N Y N 0 0.857 -0.609 -0.927
15 C08 C C15 N Y N 0 -0.052 -0.646 0.126
16 C09 C C16 N Y N 0 0.41 -0.763 1.436
17 C11 C C17 N Y N 0 -1.508 -0.555 -0.144
18 C12 C C18 N Y N 0 -2.239 -1.705 -0.435
19 C14 C C19 N Y N 0 -4.225 -0.385 -0.648
20 C16 C C20 N Y N 0 -2.151 0.682 -0.107
21 C18 C C21 N N N 0 -2.042 -4.122 0.493
22 C19 C C22 N N N 0 -2.356 -4.236 -1.001
23 C23 C C23 N N N 0 -4.201 2.096 -0.32
24 C27 C C24 N N N 0 1.831 3.428 -1.027
25 C29 C C25 N N N 0 0.36 -0.482 -2.343
26 F30 F F1 N N N 0 2.214 -0.954 2.949
27 O05 O O1 N N N 0 4.001 -0.878 0.91
28 O22 O O2 N N N 0 -2.033 2.017 2.583
29 O24 O O3 N N N 0 0.109 1.941 2.044
30 O25 O O4 N N N 0 -0.154 1.934 -0.549
31 H1 H H1 N N N 0 -4.159 -2.505 -0.916
32 H2 H H2 N N N 0 -0.485 -3.02 -0.704
33 H3 H H3 N N N 0 -1.961 2.806 -0.054
34 H4 H H4 N N N 0 -0.252 4.069 -0.461
35 H5 H H5 N N N 0 0.978 2.571 -2.927
36 H6 H H6 N N N 0 0.768 4.395 -2.761
37 H7 H H7 N N N 0 5.298 -0.499 -2.151
38 H8 H H8 N N N 0 4.617 0.73 -1.055
39 H9 H H9 N N N 0 2.839 0.097 -2.56
40 H10 H H10 N N N 0 3.18 -1.634 -2.333
41 H11 H H11 N N N 0 4.764 -2.259 -0.427
42 H12 H H12 N N N 0 5.925 -1.044 0.169
43 H13 H H13 N N N 0 -0.29 -0.794 2.257
44 H14 H H14 N N N 0 -5.285 -0.319 -0.845
45 H15 H H15 N N N 0 -1.299 -4.805 0.905
46 H16 H H16 N N N 0 -2.862 -3.861 1.162
47 H17 H H17 N N N 0 -3.383 -4.05 -1.315
48 H18 H H18 N N N 0 -1.82 -4.995 -1.571
49 H19 H H19 N N N 0 -4.089 2.592 -1.284
50 H20 H H20 N N N 0 -5.26 1.949 -0.108
51 H21 H H21 N N N 0 -3.757 2.715 0.46
52 H22 H H22 N N N 0 2.254 4.379 -0.705
53 H23 H H23 N N N 0 2.464 2.555 -0.871
54 H24 H H24 N N N 0 0.213 0.571 -2.584
55 H25 H H25 N N N 0 1.093 -0.912 -3.026
56 H26 H H26 N N N 0 -0.586 -1.013 -2.445
57 H27 H H27 N N N 0 -1.776 2.036 3.515



U5S : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 C18 C C sing 1.53 N N
2 C19 C17 C C sing 1.53 N N
3 C18 C17 C C sing 1.53 N N
4 C13 C14 C C doub 1.38 N Y
5 C13 C12 C C sing 1.38 N Y
6 C17 C12 C C sing 1.51 N N
7 C14 C15 C C sing 1.38 N Y
8 C12 C11 C C doub 1.39 N Y
9 C29 C07 C C sing 1.51 N N
10 C15 C23 C C sing 1.51 N N
11 C15 C16 C C doub 1.38 N Y
12 O24 C21 O C doub 1.21 N N
13 C11 C16 C C sing 1.39 N Y
14 C11 C08 C C sing 1.48 N N
15 C16 C20 C C sing 1.51 N N
16 C07 C08 C C doub 1.39 N Y
17 C07 C03 C C sing 1.38 N Y
18 C08 C09 C C sing 1.39 N Y
19 C21 C20 C C sing 1.51 N N
20 C21 O22 C O sing 1.34 N N
21 C02 C03 C C sing 1.51 N N
22 C02 C01 C C sing 1.53 N N
23 C03 C04 C C doub 1.38 N Y
24 C20 O25 C O sing 1.43 N N
25 C09 C10 C C doub 1.38 N Y
26 C01 C06 C C sing 1.53 N N
27 O25 C26 O C sing 1.43 N N
28 C04 C10 C C sing 1.4 N Y
29 C04 O05 C O sing 1.36 N N
30 C10 F30 C F sing 1.35 N N
31 C26 C27 C C sing 1.53 N N
32 C26 C28 C C sing 1.53 N N
33 C06 O05 C O sing 1.43 N N
34 C27 C28 C C sing 1.53 N N
35 C13 H1 C H sing 1.08 N N
36 C17 H2 C H sing 1.09 N N
37 C20 H3 C H sing 1.09 N N
38 C26 H4 C H sing 1.09 N N
39 C28 H5 C H sing 1.09 N N
40 C28 H6 C H sing 1.09 N N
41 C01 H7 C H sing 1.09 N N
42 C01 H8 C H sing 1.09 N N
43 C02 H9 C H sing 1.09 N N
44 C02 H10 C H sing 1.09 N N
45 C06 H11 C H sing 1.09 N N
46 C06 H12 C H sing 1.09 N N
47 C09 H13 C H sing 1.08 N N
48 C14 H14 C H sing 1.08 N N
49 C18 H15 C H sing 1.09 N N
50 C18 H16 C H sing 1.09 N N
51 C19 H17 C H sing 1.09 N N
52 C19 H18 C H sing 1.09 N N
53 C23 H19 C H sing 1.09 N N
54 C23 H20 C H sing 1.09 N N
55 C23 H21 C H sing 1.09 N N
56 C27 H22 C H sing 1.09 N N
57 C27 H23 C H sing 1.09 N N
58 C29 H24 C H sing 1.09 N N
59 C29 H25 C H sing 1.09 N N
60 C29 H26 C H sing 1.09 N N
61 O22 H27 O H sing 0.97 N N



U5S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
U5S 8cbv Open in New Window Bound ligand 2 1