Chemical Components in the PDB

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RID : Summary

Code

RID

One-letter code

X

Molecule name

(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0 (3R,5R)-7-[2-(4-fluorophenyl)-4-morpholin-4-ylsulfonyl-3-phenyl-5-propan-2-yl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid

Formula

C30 H37 F N2 O7 S

Formal charge

0

Molecular weight

588.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N1CCOCC1)c4c(c2ccccc2)c(c3ccc(F)cc3)n(c4C(C)C)CCC(O)CC(O)CC(=O)O
SMILES CACTVS 3.341 CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4
Canonical SMILES CACTVS 3.341 CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4

IUPAC InChI

InChI=1S/C30H37FN2O7S/c1-20(2)28-30(41(38,39)32-14-16-40-17-15-32)27(21-6-4-3-5-7-21)29(22-8-10-23(31)11-9-22)33(28)13-12-24(34)18-25(35)19-26(36)37/h3-11,20,24-25,34-35H,12-19H2,1-2H3,(H,36,37)/t24-,25-/m1/s1

IUPAC InChI key

XLVZRBHNHHAPDT-JWQCQUIFSA-N
RID

wwPDB Information

Atom count

78 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



RID : Atoms of Molecule

Total Number of Atoms: 78
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -0.057 -0.258 -0.416
2 N3 N N3 N N N 0 4.33 -1.792 -0.241
3 C5 C C5 N Y N 0 0.481 0.989 -0.229
4 C6 C C6 N N N 0 0.644 -2.688 -0.061
5 C7 C C7 N N N 0 -1.387 -0.539 -0.963
6 C8 C C8 N N N 0 -2.426 -0.458 0.157
7 C10 C C10 N N N 0 -4.854 -0.682 0.699
8 C13 C C13 N N N 0 0.513 -3.141 -1.517
9 C15 C C15 N Y N 0 -1.237 3.74 -2.12
10 C17 C C17 N N N 0 5.404 -0.917 -0.738
11 C20 C C20 N N N 0 6.683 -1.751 -0.873
12 C21 C C21 N Y N 0 -0.315 3.248 0.452
13 C22 C C22 N Y N 0 4.121 3.723 0.042
14 C24 C C24 N Y N 0 -0.925 4.448 0.155
15 C26 C C26 N N N 0 4.105 -3.072 -0.931
16 C28 C C28 N Y N 0 4.472 3.906 1.367
17 O5 O O5 N N N 0 2.978 -2.56 1.676
18 S1 S S1 N N N 0 3.406 -1.352 1.062
19 O2 O O2 N N N 0 4.137 -0.347 1.75
20 C23 C C23 N N N 0 5.45 -3.796 -1.057
21 O1 O O1 N N N 0 6.404 -2.918 -1.65
22 C2 C C2 N Y N 0 1.957 -0.572 0.433
23 C1 C C1 N Y N 0 1.747 0.821 0.305
24 C31 C C31 N Y N 0 2.699 1.895 0.675
25 C25 C C25 N Y N 0 3.236 2.724 -0.309
26 C19 C C19 N Y N 0 3.938 3.09 2.349
27 C16 C C16 N Y N 0 3.051 2.088 2.01
28 C12 C C12 N Y N 0 0.85 -1.195 -0.016
29 C14 C C14 N N N 0 -0.632 -3.049 0.702
30 C27 C C27 N Y N 0 -0.172 2.276 -0.54
31 C30 C C30 N Y N 0 -1.386 4.696 -1.128
32 F1 F F1 N N N 0 -1.982 5.874 -1.413
33 C18 C C18 N Y N 0 -0.633 2.533 -1.834
34 C9 C C9 R N N 0 -3.793 -0.881 -0.384
35 O4 O O4 N N N 0 -3.75 -2.259 -0.762
36 C11 C C11 R N N 0 -6.238 -0.986 0.12
37 O3 O O3 N N N 0 -6.313 -2.368 -0.233
38 C35 C C35 N N N 0 -7.309 -0.668 1.165
39 C36 C C36 N N N 0 -8.675 -0.849 0.555
40 O7 O O7 N N N 0 -8.781 -1.198 -0.597
41 O6 O O6 N N N 0 -9.774 -0.624 1.292
42 H6 H H6 N N N 0 1.496 -3.187 0.399
43 H7 H H7 N N N 0 -1.625 0.195 -1.733
44 H7A H H7A N N N 0 -1.397 -1.538 -1.397
45 H8 H H8 N N N 0 -2.136 -1.123 0.97
46 H8A H H8A N N N 0 -2.482 0.566 0.527
47 H10 H H10 N N N 0 -4.653 -1.355 1.533
48 H10A H H10A N N N 0 -4.826 0.35 1.051
49 H13 H H13 N N N 0 1.37 -2.783 -2.087
50 H13A H H13A N N N 0 0.479 -4.229 -1.557
51 H13B H H13B N N N 0 -0.403 -2.732 -1.944
52 H15 H H15 N N N 0 -1.597 3.938 -3.118
53 H17 H H17 N N N 0 5.126 -0.511 -1.71
54 H17A H H17A N N N 0 5.569 -0.102 -0.033
55 H20 H H20 N N N 0 7.453 -1.159 -1.368
56 H20A H H20A N N N 0 7.031 -2.047 0.117
57 H21 H H21 N N N 0 0.052 3.059 1.451
58 H22 H H22 N N N 0 4.538 4.365 -0.72
59 H24 H H24 N N N 0 -1.037 5.2 0.923
60 H26 H H26 N N N 0 3.411 -3.683 -0.355
61 H26A H H26A N N N 0 3.694 -2.886 -1.924
62 H28 H H28 N N N 0 5.166 4.688 1.637
63 H23 H H23 N N N 0 5.796 -4.096 -0.068
64 H23A H H23A N N N 0 5.331 -4.68 -1.684
65 H25 H H25 N N N 0 2.959 2.586 -1.344
66 H19 H H19 N N N 0 4.215 3.238 3.382
67 H16 H H16 N N N 0 2.635 1.452 2.777
68 H14 H H14 N N N 0 -0.72 -4.133 0.77
69 H14A H H14A N N N 0 -0.589 -2.624 1.704
70 H14B H H14B N N N 0 -1.497 -2.647 0.174
71 H18 H H18 N N N 0 -0.518 1.789 -2.607
72 H9 H H9 N N N 0 -4.043 -0.273 -1.254
73 HO4 H HO4 N N N 0 -3.533 -2.859 -0.036
74 H11 H H11 N N N 0 -6.402 -0.374 -0.767
75 HO3 H HO3 N N N 0 -6.175 -2.972 0.51
76 H35 H H35 N N N 0 -7.198 -1.34 2.016
77 H35A H H35A N N N 0 -7.195 0.363 1.5
78 HO6 H HO6 N N N 0 -10.628 -0.754 0.857



RID : Chemical Bonds

Total Number of Bonds: 81
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 N1 C N sing 1.36 N Y
2 C5 N1 C N sing 1.37 N Y
3 N1 C7 N C sing 1.47 N N
4 C26 N3 C N sing 1.47 N N
5 C17 N3 C N sing 1.47 N N
6 N3 S1 N S sing 1.66 N N
7 C1 C5 C C doub 1.38 N Y
8 C5 C27 C C sing 1.48 N Y
9 C14 C6 C C sing 1.53 N N
10 C12 C6 C C sing 1.51 N N
11 C6 C13 C C sing 1.53 N N
12 C6 H6 C H sing 1.09 N N
13 C7 C8 C C sing 1.53 N N
14 C7 H7 C H sing 1.09 N N
15 C7 H7A C H sing 1.09 N N
16 C8 C9 C C sing 1.53 N N
17 C8 H8 C H sing 1.09 N N
18 C8 H8A C H sing 1.09 N N
19 C9 C10 C C sing 1.53 N N
20 C10 C11 C C sing 1.53 N N
21 C10 H10 C H sing 1.09 N N
22 C10 H10A C H sing 1.09 N N
23 C13 H13 C H sing 1.09 N N
24 C13 H13A C H sing 1.09 N N
25 C13 H13B C H sing 1.09 N N
26 C18 C15 C C doub 1.38 N Y
27 C15 C30 C C sing 1.39 N Y
28 C15 H15 C H sing 1.08 N N
29 C20 C17 C C sing 1.53 N N
30 C17 H17 C H sing 1.09 N N
31 C17 H17A C H sing 1.09 N N
32 O1 C20 O C sing 1.43 N N
33 C20 H20 C H sing 1.09 N N
34 C20 H20A C H sing 1.09 N N
35 C27 C21 C C doub 1.4 N Y
36 C21 C24 C C sing 1.38 N Y
37 C21 H21 C H sing 1.08 N N
38 C28 C22 C C doub 1.38 N Y
39 C22 C25 C C sing 1.38 N Y
40 C22 H22 C H sing 1.08 N N
41 C30 C24 C C doub 1.39 N Y
42 C24 H24 C H sing 1.08 N N
43 C23 C26 C C sing 1.53 N N
44 C26 H26 C H sing 1.09 N N
45 C26 H26A C H sing 1.09 N N
46 C19 C28 C C sing 1.38 N Y
47 C28 H28 C H sing 1.08 N N
48 S1 O5 S O doub 1.42 N N
49 S1 O2 S O doub 1.42 N N
50 S1 C2 S C sing 1.76 N N
51 O1 C23 O C sing 1.43 N N
52 C23 H23 C H sing 1.09 N N
53 C23 H23A C H sing 1.09 N N
54 C2 C1 C C sing 1.41 N Y
55 C2 C12 C C doub 1.35 N Y
56 C31 C1 C C sing 1.48 N Y
57 C16 C31 C C sing 1.39 N Y
58 C31 C25 C C doub 1.39 N Y
59 C25 H25 C H sing 1.08 N N
60 C19 C16 C C doub 1.38 N Y
61 C19 H19 C H sing 1.08 N N
62 C16 H16 C H sing 1.08 N N
63 C14 H14 C H sing 1.09 N N
64 C14 H14A C H sing 1.09 N N
65 C14 H14B C H sing 1.09 N N
66 C18 C27 C C sing 1.4 N Y
67 C30 F1 C F sing 1.35 N N
68 C18 H18 C H sing 1.08 N N
69 C9 O4 C O sing 1.43 N N
70 C9 H9 C H sing 1.09 N N
71 O4 HO4 O H sing 0.97 N N
72 O3 C11 O C sing 1.43 N N
73 C11 C35 C C sing 1.53 N N
74 C11 H11 C H sing 1.09 N N
75 O3 HO3 O H sing 0.97 N N
76 C36 C35 C C sing 1.51 N N
77 C35 H35 C H sing 1.09 N N
78 C35 H35A C H sing 1.09 N N
79 O7 C36 O C doub 1.21 N N
80 C36 O6 C O sing 1.34 N N
81 O6 HO6 O H sing 0.97 N N



RID : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RID 3bgl Open in New Window Bound ligand 4 1