![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
EXH : Summary
Code ![](/pdbe/static/images/help.png)
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EXH
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H31 F N4 O4 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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490.591 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(=O)N[CH](C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(=O)C(C(C)(C)C)NC(=O)C)O)F |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@H]([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H31FN4O4S/c1-13-20(34-12-27-13)16-8-6-15(7-9-16)10-26-22(32)19-18(25)17(31)11-29(19)23(33)21(24(3,4)5)28-14(2)30/h6-9,12,17-19,21,31H,10-11H2,1-5H3,(H,26,32)(H,28,30)/t17-,18-,19-,21+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MNNVXLLCYGGFOQ-VNYTWHDVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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65 (34 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-05-03
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-06
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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EXH : 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 |
CAA |
C |
C1 |
N |
N |
N |
0 |
7.976 |
2.012 |
-2.125 |
2 |
CAV |
C |
C2 |
N |
N |
N |
0 |
7.212 |
1.091 |
-1.209 |
3 |
OAF |
O |
O1 |
N |
N |
N |
0 |
7.788 |
0.192 |
-0.633 |
4 |
N |
N |
N1 |
N |
N |
N |
0 |
5.888 |
1.267 |
-1.029 |
5 |
CA |
C |
C3 |
S |
N |
N |
0 |
5.144 |
0.372 |
-0.138 |
6 |
CB |
C |
C4 |
N |
N |
N |
0 |
5.258 |
0.876 |
1.302 |
7 |
CG1 |
C |
C5 |
N |
N |
N |
0 |
4.781 |
2.328 |
1.373 |
8 |
CAE |
C |
C6 |
N |
N |
N |
0 |
4.391 |
0.008 |
2.216 |
9 |
CG2 |
C |
C7 |
N |
N |
N |
0 |
6.717 |
0.795 |
1.757 |
10 |
C |
C |
C8 |
N |
N |
N |
0 |
3.695 |
0.345 |
-0.548 |
11 |
O |
O |
O2 |
N |
N |
N |
0 |
3.176 |
1.341 |
-1.007 |
12 |
NBG |
N |
N2 |
N |
N |
N |
0 |
2.974 |
-0.785 |
-0.406 |
13 |
CAQ |
C |
C9 |
N |
N |
N |
0 |
3.498 |
-2.086 |
0.05 |
14 |
CBC |
C |
C10 |
S |
N |
N |
0 |
2.267 |
-2.828 |
0.628 |
15 |
OAI |
O |
O3 |
N |
N |
N |
0 |
2.454 |
-4.244 |
0.58 |
16 |
CBD |
C |
C11 |
R |
N |
N |
0 |
1.147 |
-2.381 |
-0.349 |
17 |
FAJ |
F |
F1 |
N |
N |
N |
0 |
1.15 |
-3.164 |
-1.508 |
18 |
OAG |
O |
O4 |
N |
N |
N |
0 |
1.332 |
0.757 |
0.972 |
19 |
CBF |
C |
C12 |
R |
N |
N |
0 |
1.535 |
-0.923 |
-0.673 |
20 |
CAW |
C |
C13 |
N |
N |
N |
0 |
0.752 |
0.022 |
0.201 |
21 |
NAS |
N |
N3 |
N |
N |
N |
0 |
-0.594 |
0.051 |
0.125 |
22 |
CAP |
C |
C14 |
N |
N |
N |
0 |
-1.356 |
0.97 |
0.975 |
23 |
CAZ |
C |
C15 |
N |
Y |
N |
0 |
-2.828 |
0.805 |
0.698 |
24 |
CAL |
C |
C16 |
N |
Y |
N |
0 |
-3.567 |
-0.112 |
1.424 |
25 |
CAN |
C |
C17 |
N |
Y |
N |
0 |
-4.915 |
-0.268 |
1.176 |
26 |
CAK |
C |
C18 |
N |
Y |
N |
0 |
-3.436 |
1.576 |
-0.276 |
27 |
CAM |
C |
C19 |
N |
Y |
N |
0 |
-4.784 |
1.431 |
-0.533 |
28 |
CBA |
C |
C20 |
N |
Y |
N |
0 |
-5.533 |
0.503 |
0.191 |
29 |
CBB |
C |
C21 |
N |
Y |
N |
0 |
-6.978 |
0.342 |
-0.08 |
30 |
SAU |
S |
S1 |
N |
Y |
N |
0 |
-8.261 |
0.283 |
1.127 |
31 |
CAO |
C |
C22 |
N |
Y |
N |
0 |
-9.427 |
0.093 |
-0.108 |
32 |
NAR |
N |
N4 |
N |
Y |
N |
0 |
-8.858 |
0.083 |
-1.267 |
33 |
CAY |
C |
C23 |
N |
Y |
N |
0 |
-7.551 |
0.219 |
-1.297 |
34 |
CAB |
C |
C24 |
N |
N |
N |
0 |
-6.758 |
0.225 |
-2.578 |
35 |
H1 |
H |
H1 |
N |
N |
N |
0 |
7.97 |
1.605 |
-3.136 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
7.507 |
2.996 |
-2.126 |
37 |
H3 |
H |
H3 |
N |
N |
N |
0 |
9.005 |
2.1 |
-1.775 |
38 |
H4 |
H |
H4 |
N |
N |
N |
0 |
5.427 |
1.985 |
-1.489 |
39 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.559 |
-0.634 |
-0.205 |
40 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.742 |
2.385 |
1.049 |
41 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.862 |
2.687 |
2.399 |
42 |
H8 |
H |
H8 |
N |
N |
N |
0 |
5.399 |
2.946 |
0.722 |
43 |
H9 |
H |
H9 |
N |
N |
N |
0 |
4.782 |
-1.009 |
2.23 |
44 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.405 |
0.417 |
3.226 |
45 |
H11 |
H |
H11 |
N |
N |
N |
0 |
3.366 |
-0.002 |
1.843 |
46 |
H12 |
H |
H12 |
N |
N |
N |
0 |
7.335 |
1.414 |
1.106 |
47 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.798 |
1.155 |
2.783 |
48 |
H14 |
H |
H14 |
N |
N |
N |
0 |
7.057 |
-0.239 |
1.706 |
49 |
H15 |
H |
H15 |
N |
N |
N |
0 |
3.917 |
-2.641 |
-0.789 |
50 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.253 |
-1.941 |
0.823 |
51 |
H17 |
H |
H17 |
N |
N |
N |
0 |
2.054 |
-2.498 |
1.645 |
52 |
H18 |
H |
H18 |
N |
N |
N |
0 |
3.207 |
-4.559 |
1.099 |
53 |
H19 |
H |
H19 |
N |
N |
N |
0 |
0.175 |
-2.421 |
0.142 |
54 |
H20 |
H |
H20 |
N |
N |
N |
0 |
1.336 |
-0.712 |
-1.723 |
55 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-1.058 |
-0.537 |
-0.491 |
56 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-1.155 |
0.746 |
2.023 |
57 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-1.058 |
1.996 |
0.758 |
58 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-3.087 |
-0.708 |
2.187 |
59 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-5.49 |
-0.984 |
1.743 |
60 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-2.855 |
2.293 |
-0.836 |
61 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-5.258 |
2.033 |
-1.294 |
62 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-10.49 |
-0.004 |
0.058 |
63 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-6.594 |
1.254 |
-2.899 |
64 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-5.796 |
-0.261 |
-2.413 |
65 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-7.309 |
-0.313 |
-3.349 |
EXH : Chemical Bonds
Total Number of Bonds: 67
EXH : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EXH |
6gfy ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724452416265) |
Bound ligand
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4 |
1 |
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