Chemical Components in the PDB

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S35 : Summary

Code

S35

One-letter code

X

Molecule name

(3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
OpenEye OEToolkits 1.9.2 (3S)-3-[[5-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-1-(2-fluorophenyl)pyrazol-3-yl]carbonylamino]-3-(2-methylphenyl)propanoic acid

Formula

C26 H30 F N3 O5

Formal charge

0

Molecular weight

483.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(c1ccccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C)(C)C)c3
SMILES CACTVS 3.385 Cc1ccccc1[CH](CC(O)=O)NC(=O)c2cc(OC[CH](O)C(C)(C)C)n(n2)c3ccccc3F
SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1C(CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OCC(C(C)(C)C)O
Canonical SMILES CACTVS 3.385 Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OC[C@@H](C(C)(C)C)O

IUPAC InChI

InChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1

IUPAC InChI key

PUJVTKSRQZHCAT-UGKGYDQZSA-N
S35

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-22

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



S35 : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C35 C C35 N N N 0 5.969 2.437 0.768
2 C30 C C30 N Y N 0 5.48 1.972 -0.58
3 C24 C C24 S N N 0 4.014 0.317 0.592
4 C31 C C31 N Y N 0 5.972 2.556 -1.733
5 C32 C C32 N Y N 0 5.524 2.13 -2.969
6 C33 C C33 N Y N 0 4.585 1.119 -3.053
7 C34 C C34 N Y N 0 4.094 0.534 -1.9
8 C29 C C29 N Y N 0 4.545 0.958 -0.664
9 C25 C C25 N N N 0 4.95 -0.815 1.022
10 C26 C C26 N N N 0 4.493 -1.368 2.347
11 O28 O O28 N N N 0 3.581 -0.841 2.94
12 O27 O O27 N N N 0 5.099 -2.446 2.869
13 N23 N N23 N N N 0 2.678 -0.226 0.336
14 C21 C C21 N N N 0 1.598 0.578 0.411
15 O22 O O22 N N N 0 1.741 1.771 0.6
16 C10 C C10 N Y N 0 0.243 0.011 0.262
17 N9 N N9 N Y N 0 -0.046 -1.26 0.054
18 C11 C C11 N Y N 0 -0.968 0.731 0.324
19 C12 C C12 N Y N 0 -1.984 -0.148 0.141
20 O13 O O13 N N N 0 -3.308 0.15 0.131
21 C14 C C14 N N N 0 -3.663 1.532 0.218
22 C15 C C15 R N N 0 -5.184 1.663 0.306
23 C17 C C17 N N N 0 -5.558 3.132 0.516
24 C19 C C19 N N N 0 -5.064 3.959 -0.672
25 C20 C C20 N N N 0 -7.078 3.26 0.63
26 C18 C C18 N N N 0 -4.905 3.645 1.801
27 O16 O O16 N N N 0 -5.774 1.191 -0.907
28 N8 N N8 N Y N 0 -1.439 -1.384 -0.027
29 C6 C C6 N Y N 0 -2.148 -2.574 -0.243
30 C5 C C5 N Y N 0 -3.235 -2.891 0.56
31 C4 C C4 N Y N 0 -3.932 -4.064 0.346
32 C3 C C3 N Y N 0 -3.549 -4.924 -0.667
33 C2 C C2 N Y N 0 -2.467 -4.613 -1.469
34 C1 C C1 N Y N 0 -1.768 -3.437 -1.264
35 F7 F F7 N N N 0 -0.714 -3.13 -2.052
36 H351 H H351 N N N 0 5.333 3.247 1.125
37 H352 H H352 N N N 0 5.931 1.608 1.474
38 H353 H H353 N N N 0 6.995 2.793 0.679
39 H31 H H31 N N N 0 6.706 3.346 -1.667
40 H32 H H32 N N N 0 5.907 2.587 -3.869
41 H33 H H33 N N N 0 4.234 0.786 -4.018
42 H34 H H34 N N N 0 3.36 -0.255 -1.966
43 H24 H H24 N N N 0 3.958 1.063 1.385
44 H251 H H251 N N N 0 4.932 -1.606 0.273
45 H252 H H252 N N N 0 5.965 -0.429 1.12
46 H23 H H23 N N N 0 2.569 -1.163 0.113
47 H27 H H27 N N N 0 4.771 -2.765 3.721
48 H11 H H11 N N N 0 -1.069 1.794 0.488
49 H141 H H141 N N N 0 -3.208 1.968 1.108
50 H142 H H142 N N N 0 -3.303 2.056 -0.668
51 H15 H H15 N N N 0 -5.553 1.071 1.143
52 H16 H H16 N N N 0 -5.491 1.673 -1.696
53 H191 H H191 N N N 0 -5.588 3.648 -1.575
54 H192 H H192 N N N 0 -5.258 5.016 -0.486
55 H193 H H193 N N N 0 -3.993 3.805 -0.803
56 H201 H H201 N N N 0 -7.431 2.671 1.476
57 H202 H H202 N N N 0 -7.345 4.307 0.78
58 H203 H H203 N N N 0 -7.543 2.895 -0.286
59 H181 H H181 N N N 0 -3.822 3.554 1.72
60 H182 H H182 N N N 0 -5.172 4.692 1.951
61 H183 H H183 N N N 0 -5.258 3.056 2.648
62 H5 H H5 N N N 0 -3.536 -2.221 1.352
63 H4 H H4 N N N 0 -4.778 -4.311 0.971
64 H3 H H3 N N N 0 -4.095 -5.841 -0.831
65 H2 H H2 N N N 0 -2.169 -5.287 -2.259



S35 : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C35 C30 C C sing 1.51 N N
2 C30 C31 C C sing 1.38 N Y
3 C30 C29 C C doub 1.38 N Y
4 C31 C32 C C doub 1.38 N Y
5 C32 C33 C C sing 1.38 N Y
6 C33 C34 C C doub 1.38 N Y
7 C34 C29 C C sing 1.38 N Y
8 C29 C24 C C sing 1.51 N N
9 C24 C25 C C sing 1.53 N N
10 C24 N23 C N sing 1.46 N N
11 C25 C26 C C sing 1.51 N N
12 C26 O28 C O doub 1.21 N N
13 C26 O27 C O sing 1.34 N N
14 N23 C21 N C sing 1.35 N N
15 C21 O22 C O doub 1.22 N N
16 C21 C10 C C sing 1.48 N N
17 C10 N9 C N doub 1.32 N Y
18 C10 C11 C C sing 1.41 N Y
19 N9 N8 N N sing 1.4 N Y
20 C11 C12 C C doub 1.36 N Y
21 C12 O13 C O sing 1.36 N N
22 C12 N8 C N sing 1.36 N Y
23 O13 C14 O C sing 1.43 N N
24 C14 C15 C C sing 1.53 N N
25 C15 C17 C C sing 1.53 N N
26 C15 O16 C O sing 1.43 N N
27 C17 C19 C C sing 1.53 N N
28 C17 C20 C C sing 1.53 N N
29 C17 C18 C C sing 1.53 N N
30 N8 C6 N C sing 1.4 N N
31 C6 C5 C C sing 1.39 N Y
32 C6 C1 C C doub 1.39 N Y
33 C5 C4 C C doub 1.38 N Y
34 C4 C3 C C sing 1.38 N Y
35 C3 C2 C C doub 1.38 N Y
36 C2 C1 C C sing 1.38 N Y
37 C1 F7 C F sing 1.35 N N
38 C35 H351 C H sing 1.09 N N
39 C35 H352 C H sing 1.09 N N
40 C35 H353 C H sing 1.09 N N
41 C31 H31 C H sing 1.08 N N
42 C32 H32 C H sing 1.08 N N
43 C33 H33 C H sing 1.08 N N
44 C34 H34 C H sing 1.08 N N
45 C24 H24 C H sing 1.09 N N
46 C25 H251 C H sing 1.09 N N
47 C25 H252 C H sing 1.09 N N
48 N23 H23 N H sing 0.97 N N
49 O27 H27 O H sing 0.97 N N
50 C11 H11 C H sing 1.08 N N
51 C14 H141 C H sing 1.09 N N
52 C14 H142 C H sing 1.09 N N
53 C15 H15 C H sing 1.09 N N
54 O16 H16 O H sing 0.97 N N
55 C19 H191 C H sing 1.09 N N
56 C19 H192 C H sing 1.09 N N
57 C19 H193 C H sing 1.09 N N
58 C20 H201 C H sing 1.09 N N
59 C20 H202 C H sing 1.09 N N
60 C20 H203 C H sing 1.09 N N
61 C18 H181 C H sing 1.09 N N
62 C18 H182 C H sing 1.09 N N
63 C18 H183 C H sing 1.09 N N
64 C5 H5 C H sing 1.08 N N
65 C4 H4 C H sing 1.08 N N
66 C3 H3 C H sing 1.08 N N
67 C2 H2 C H sing 1.08 N N



S35 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
S35 4az3 Open in New Window Bound ligand 1 1