Chemical Components in the PDB

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4O0 : Summary

Code

4O0

One-letter code

X

Molecule name

3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid
OpenEye OEToolkits 1.9.2 3-[6-chloranyl-7-fluoranyl-2-methyl-1-(2-oxidanylidene-2-spiro[2H-indole-3,1'-cyclopropane]-1-yl-ethyl)indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid

Formula

C28 H21 Cl F2 N2 O3 S

Formal charge

0

Molecular weight

538.993 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(n2c1c(c(Cl)ccc1c(c2C)Sc3cccc(c3F)C(O)=O)F)C(N5CC4(CC4)c6c5cccc6)=O
SMILES CACTVS 3.385 Cc1n(CC(=O)N2CC3(CC3)c4ccccc24)c5c(F)c(Cl)ccc5c1Sc6cccc(C(O)=O)c6F
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c2ccc(c(c2n1CC(=O)N3CC4(CC4)c5c3cccc5)F)Cl)Sc6cccc(c6F)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1n(CC(=O)N2CC3(CC3)c4ccccc24)c5c(F)c(Cl)ccc5c1Sc6cccc(C(O)=O)c6F
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c2ccc(c(c2n1CC(=O)N3CC4(CC4)c5c3cccc5)F)Cl)Sc6cccc(c6F)C(=O)O

IUPAC InChI

InChI=1S/C28H21ClF2N2O3S/c1-15-26(37-21-8-4-5-16(23(21)30)27(35)36)17-9-10-19(29)24(31)25(17)32(15)13-22(34)33-14-28(11-12-28)18-6-2-3-7-20(18)33/h2-10H,11-14H2,1H3,(H,35,36)

IUPAC InChI key

YFALJJNRFPFPRE-UHFFFAOYSA-N
4O0

wwPDB Information

Atom count

58 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-23

Last modified at

2015-10-09

Status

Released

Obsoleted

Not Assigned



4O0 : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 2.0 -0.189 -1.005
2 C2 C C2 N Y N 0 0.258 -1.905 -0.384
3 C3 C C3 N Y N 0 0.96 -2.904 0.288
4 C4 C C4 N Y N 0 0.285 -4.007 0.772
5 N1 N N1 N N N 0 3.444 1.26 0.386
6 C5 C C5 N Y N 0 -1.087 -4.131 0.595
7 C6 C C6 N Y N 0 -1.792 -3.162 -0.061
8 C7 C C7 N Y N 0 -1.131 -2.038 -0.559
9 C8 C C8 N Y N 0 -1.566 -0.842 -1.291
10 C9 C C9 N Y N 0 -0.469 -0.092 -1.506
11 C10 C C10 N N N 0 -0.451 1.231 -2.227
12 O1 O O1 N N N 0 -7.511 2.831 1.687
13 O2 O O2 N N N 0 -7.742 1.948 -0.336
14 C11 C C11 N Y N 0 -3.848 0.438 -0.419
15 C12 C C12 N Y N 0 -3.046 0.668 0.692
16 C13 C C13 N Y N 0 -3.54 1.374 1.774
17 C14 C C14 N Y N 0 -4.832 1.855 1.76
18 C15 C C15 N Y N 0 -5.65 1.631 0.649
19 C16 C C16 N Y N 0 -5.15 0.923 -0.447
20 C17 C C17 N N N 0 -7.034 2.144 0.631
21 C18 C C18 N N N 0 3.801 2.115 1.524
22 C19 C C19 N N N 0 5.253 2.528 1.265
23 C20 C C20 N Y N 0 5.629 1.863 -0.034
24 C21 C C21 N Y N 0 4.531 1.144 -0.486
25 C22 C C22 N Y N 0 4.634 0.434 -1.683
26 F1 F F1 N N N 0 2.294 -2.793 0.465
27 CL CL CL1 N N N 0 1.161 -5.251 1.609
28 S S S1 N N N 0 -3.212 -0.462 -1.793
29 F F F2 N N N 0 -5.933 0.701 -1.526
30 N N N2 N Y N 0 0.632 -0.713 -0.964
31 C C C23 N N N 0 2.245 0.669 0.21
32 O O O3 N N N 0 1.365 0.827 1.029
33 C23 C C24 N Y N 0 5.809 0.449 -2.403
34 C24 C C25 N Y N 0 6.897 1.167 -1.944
35 C25 C C26 N Y N 0 6.804 1.874 -0.759
36 C27 C C27 N N N 0 6.253 2.685 2.404
37 C26 C C28 N N N 0 5.766 3.915 1.633
38 H1 H H1 N N N 0 2.707 -1.019 -1.012
39 H2 H H2 N N N 0 2.133 0.41 -1.905
40 H3 H H3 N N N 0 -1.6 -5.0 0.979
41 H4 H H4 N N N 0 -2.859 -3.266 -0.195
42 H5 H H5 N N N 0 -0.605 2.038 -1.51
43 H6 H H6 N N N 0 0.512 1.363 -2.72
44 H7 H H7 N N N 0 -1.246 1.25 -2.972
45 H8 H H8 N N N 0 -8.423 3.147 1.629
46 H9 H H9 N N N 0 -2.033 0.294 0.711
47 H10 H H10 N N N 0 -2.911 1.549 2.635
48 H11 H H11 N N N 0 -5.215 2.402 2.61
49 H12 H H12 N N N 0 3.157 2.994 1.555
50 H13 H H13 N N N 0 3.724 1.556 2.456
51 H14 H H14 N N N 0 3.787 -0.129 -2.048
52 H15 H H15 N N N 0 5.881 -0.104 -3.328
53 H16 H H16 N N N 0 7.818 1.176 -2.509
54 H17 H H17 N N N 0 7.654 2.436 -0.4
55 H18 H H18 N N N 0 5.884 2.549 3.421
56 H19 H H19 N N N 0 7.275 2.351 2.227
57 H20 H H20 N N N 0 6.468 4.391 0.949
58 H21 H H21 N N N 0 5.077 4.588 2.143



4O0 : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C17 O C doub 1.21 N N
2 C17 O1 C O sing 1.35 N N
3 C17 C15 C C sing 1.48 N N
4 C14 C15 C C doub 1.4 N Y
5 C14 C13 C C sing 1.38 N Y
6 C15 C16 C C sing 1.4 N Y
7 C13 C12 C C doub 1.38 N Y
8 C16 F C F sing 1.35 N N
9 C16 C11 C C doub 1.39 N Y
10 C12 C11 C C sing 1.39 N Y
11 C23 C24 C C doub 1.38 N Y
12 C23 C22 C C sing 1.38 N Y
13 C11 S C S sing 1.76 N N
14 C24 C25 C C sing 1.38 N Y
15 C22 C21 C C doub 1.4 N Y
16 O C O C doub 1.21 N N
17 S C8 S C sing 1.76 N N
18 C10 C9 C C sing 1.51 N N
19 C25 C20 C C doub 1.38 N Y
20 C21 C20 C C sing 1.39 N Y
21 C21 N1 C N sing 1.4 N N
22 C N1 C N sing 1.35 N N
23 C C1 C C sing 1.51 N N
24 C9 C8 C C doub 1.35 N Y
25 C9 N C N sing 1.38 N Y
26 C8 C7 C C sing 1.47 N Y
27 C20 C19 C C sing 1.51 N N
28 N1 C18 N C sing 1.47 N N
29 N C1 N C sing 1.47 N N
30 N C2 N C sing 1.38 N Y
31 C7 C6 C C doub 1.4 N Y
32 C7 C2 C C sing 1.41 N Y
33 C6 C5 C C sing 1.37 N Y
34 C2 C3 C C doub 1.39 N Y
35 C19 C18 C C sing 1.53 N N
36 C19 C26 C C sing 1.52 N N
37 C19 C27 C C sing 1.52 N N
38 C5 C4 C C doub 1.39 N Y
39 C3 C4 C C sing 1.38 N Y
40 C3 F1 C F sing 1.35 N N
41 C26 C27 C C sing 1.53 N N
42 C4 CL C CL sing 1.74 N N
43 C1 H1 C H sing 1.09 N N
44 C1 H2 C H sing 1.09 N N
45 C5 H3 C H sing 1.08 N N
46 C6 H4 C H sing 1.08 N N
47 C10 H5 C H sing 1.09 N N
48 C10 H6 C H sing 1.09 N N
49 C10 H7 C H sing 1.09 N N
50 O1 H8 O H sing 0.97 N N
51 C12 H9 C H sing 1.08 N N
52 C13 H10 C H sing 1.08 N N
53 C14 H11 C H sing 1.08 N N
54 C18 H12 C H sing 1.09 N N
55 C18 H13 C H sing 1.09 N N
56 C22 H14 C H sing 1.08 N N
57 C23 H15 C H sing 1.08 N N
58 C24 H16 C H sing 1.08 N N
59 C25 H17 C H sing 1.08 N N
60 C27 H18 C H sing 1.09 N N
61 C27 H19 C H sing 1.09 N N
62 C26 H20 C H sing 1.09 N N
63 C26 H21 C H sing 1.09 N N



4O0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4O0 4zg7 Open in New Window Bound ligand 1 1