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998 : Summary
Code ![](/pdbe/static/images/help.png)
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998
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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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N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
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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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C25 H38 N4 O3
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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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442.594 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3 |
SMILES
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CACTVS |
3.341 |
CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC |
Canonical SMILES
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CACTVS |
3.341 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C(C)(C)C)NC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JUJIMRZGUBTJRV-NASSWSRMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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70 (32 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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2004-06-22
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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998 : Atoms of Molecule
Total Number of Atoms: 70
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-4.22 |
0.951 |
0.035 |
2 |
C2 |
C |
C2 |
R |
N |
N |
0 |
-4.169 |
-0.532 |
0.295 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-5.4 |
1.657 |
-0.002 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-3.015 |
1.613 |
-0.168 |
5 |
N5 |
N |
N5 |
N |
N |
N |
0 |
-3.197 |
-1.149 |
-0.612 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-5.541 |
-1.164 |
0.069 |
7 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-6.742 |
1.004 |
0.203 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-5.376 |
3.026 |
-0.238 |
9 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-2.993 |
2.971 |
-0.405 |
10 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-1.889 |
-1.165 |
-0.288 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-6.579 |
-0.363 |
0.864 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-4.179 |
3.681 |
-0.439 |
13 |
C13 |
C |
C13 |
S |
N |
N |
0 |
-0.89 |
-1.8 |
-1.221 |
14 |
O14 |
O |
O14 |
N |
N |
N |
0 |
-1.516 |
-0.669 |
0.754 |
15 |
N15 |
N |
N15 |
N |
N |
N |
0 |
0.464 |
-1.709 |
-0.656 |
16 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-1.214 |
-3.298 |
-1.396 |
17 |
C17 |
C |
C17 |
N |
N |
N |
0 |
1.123 |
-0.567 |
-0.375 |
18 |
C18 |
C |
C18 |
N |
N |
N |
0 |
0.98 |
-3.073 |
-0.442 |
19 |
C19 |
C |
C19 |
N |
N |
N |
0 |
0.191 |
-3.956 |
-1.44 |
20 |
C20 |
C |
C20 |
S |
N |
N |
0 |
2.46 |
-0.62 |
0.318 |
21 |
O21 |
O |
O21 |
N |
N |
N |
0 |
0.64 |
0.503 |
-0.681 |
22 |
N22 |
N |
N22 |
N |
N |
N |
0 |
3.297 |
0.488 |
-0.149 |
23 |
C23 |
C |
C23 |
N |
N |
N |
0 |
2.255 |
-0.501 |
1.83 |
24 |
C24 |
C |
C24 |
N |
N |
N |
0 |
4.64 |
0.39 |
-0.09 |
25 |
C25 |
C |
C25 |
N |
N |
N |
0 |
1.57 |
0.829 |
2.149 |
26 |
C26 |
C |
C26 |
N |
N |
N |
0 |
1.378 |
-1.656 |
2.318 |
27 |
C27 |
C |
C27 |
N |
N |
N |
0 |
3.612 |
-0.559 |
2.534 |
28 |
C28 |
C |
C28 |
S |
N |
N |
0 |
5.5 |
1.53 |
-0.571 |
29 |
O29 |
O |
O29 |
N |
N |
N |
0 |
5.155 |
-0.615 |
0.35 |
30 |
N30 |
N |
N30 |
N |
N |
N |
0 |
6.917 |
1.179 |
-0.402 |
31 |
C31 |
C |
C31 |
N |
N |
N |
0 |
5.214 |
1.796 |
-2.05 |
32 |
CNM |
C |
CNM |
N |
N |
N |
0 |
7.655 |
2.445 |
-0.291 |
33 |
H43 |
H |
H43 |
N |
N |
N |
0 |
-3.859 |
-0.706 |
1.326 |
34 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-2.088 |
1.059 |
-0.141 |
35 |
H44 |
H |
H44 |
N |
N |
N |
0 |
-3.496 |
-1.546 |
-1.445 |
36 |
HS1 |
H |
HS1 |
N |
N |
N |
0 |
-5.788 |
-1.134 |
-0.992 |
37 |
HS2 |
H |
HS2 |
N |
N |
N |
0 |
-5.531 |
-2.197 |
0.415 |
38 |
HW1 |
H |
HW1 |
N |
N |
N |
0 |
-7.233 |
0.88 |
-0.762 |
39 |
HW2 |
H |
HW2 |
N |
N |
N |
0 |
-7.357 |
1.64 |
0.84 |
40 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-6.302 |
3.581 |
-0.264 |
41 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-2.053 |
3.479 |
-0.564 |
42 |
HV1 |
H |
HV1 |
N |
N |
N |
0 |
-7.533 |
-0.89 |
0.858 |
43 |
HV2 |
H |
HV2 |
N |
N |
N |
0 |
-6.236 |
-0.236 |
1.891 |
44 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-4.169 |
4.746 |
-0.623 |
45 |
HPA |
H |
HPA |
N |
N |
N |
0 |
-0.917 |
-1.299 |
-2.189 |
46 |
HP1 |
H |
HP1 |
N |
N |
N |
0 |
-1.751 |
-3.473 |
-2.328 |
47 |
HP2 |
H |
HP2 |
N |
N |
N |
0 |
-1.786 |
-3.668 |
-0.545 |
48 |
HR1 |
H |
HR1 |
N |
N |
N |
0 |
2.047 |
-3.114 |
-0.66 |
49 |
HR2 |
H |
HR2 |
N |
N |
N |
0 |
0.788 |
-3.394 |
0.582 |
50 |
HQ1 |
H |
HQ1 |
N |
N |
N |
0 |
0.62 |
-3.894 |
-2.44 |
51 |
HQ2 |
H |
HQ2 |
N |
N |
N |
0 |
0.149 |
-4.991 |
-1.098 |
52 |
HTA |
H |
HTA |
N |
N |
N |
0 |
2.95 |
-1.566 |
0.091 |
53 |
H53 |
H |
H53 |
N |
N |
N |
0 |
2.884 |
1.293 |
-0.502 |
54 |
HT21 |
H |
HT21 |
N |
N |
N |
0 |
1.836 |
-2.605 |
2.036 |
55 |
HT11 |
H |
HT11 |
N |
N |
N |
0 |
0.604 |
0.87 |
1.647 |
56 |
HT12 |
H |
HT12 |
N |
N |
N |
0 |
1.424 |
0.913 |
3.226 |
57 |
HT13 |
H |
HT13 |
N |
N |
N |
0 |
2.195 |
1.652 |
1.802 |
58 |
HT22 |
H |
HT22 |
N |
N |
N |
0 |
1.283 |
-1.607 |
3.402 |
59 |
HT23 |
H |
HT23 |
N |
N |
N |
0 |
0.391 |
-1.58 |
1.862 |
60 |
HT31 |
H |
HT31 |
N |
N |
N |
0 |
4.237 |
0.264 |
2.187 |
61 |
HT32 |
H |
HT32 |
N |
N |
N |
0 |
3.466 |
-0.474 |
3.611 |
62 |
HT33 |
H |
HT33 |
N |
N |
N |
0 |
4.1 |
-1.506 |
2.307 |
63 |
HAA |
H |
HAA |
N |
N |
N |
0 |
5.276 |
2.425 |
0.009 |
64 |
H67 |
H |
H67 |
N |
N |
N |
0 |
7.213 |
0.745 |
-1.263 |
65 |
HB1 |
H |
HB1 |
N |
N |
N |
0 |
4.163 |
2.057 |
-2.176 |
66 |
HB2 |
H |
HB2 |
N |
N |
N |
0 |
5.837 |
2.621 |
-2.398 |
67 |
HB3 |
H |
HB3 |
N |
N |
N |
0 |
5.439 |
0.901 |
-2.631 |
68 |
HM1 |
H |
HM1 |
N |
N |
N |
0 |
7.506 |
3.032 |
-1.197 |
69 |
HM2 |
H |
HM2 |
N |
N |
N |
0 |
7.288 |
3.005 |
0.57 |
70 |
HM3 |
H |
HM3 |
N |
N |
N |
0 |
8.717 |
2.236 |
-0.163 |
998 : Chemical Bonds
Total Number of Bonds: 72
998 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
998 |
1tfq ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725016452563) |
Bound ligand
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1 |
1 |
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