![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
0CA : Summary
Code ![](/pdbe/static/images/help.png)
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0CA
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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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1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid
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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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C31 H35 N5 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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525.641 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 |
12.01 |
O=C(O)c2cc(OC1CCN(C(=[N@H])C)CC1)cc3c2cc(n3Cc5cc4cc(C(=[N@H])N)ccc4cc5)C(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)c1cc2c(cc(cc2n1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
[H]/N=C(\c1ccc2ccc(cc2c1)Cn3c4cc(cc(c4cc3C(C)C)C(=O)O)OC5CCN(CC5)C(=N)C)/N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H35N5O3/c1-18(2)28-16-26-27(31(37)38)14-25(39-24-8-10-35(11-9-24)19(3)32)15-29(26)36(28)17-20-4-5-21-6-7-22(30(33)34)13-23(21)12-20/h4-7,12-16,18,24,32H,8-11,17H2,1-3H3,(H3,33,34)(H,37,38) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WBDOXNXLJBVELO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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74 (39 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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2011-12-04
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Last modified at ![](/pdbe/static/images/help.png)
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2012-11-16
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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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0CA : Atoms of Molecule
Total Number of Atoms: 74
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
1.186 |
2.604 |
0.839 |
2 |
C30 |
C |
C30 |
N |
Y |
N |
0 |
-3.672 |
-4.085 |
0.451 |
3 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
1.974 |
1.523 |
0.449 |
4 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-2.189 |
3.352 |
-0.331 |
5 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-3.502 |
4.08 |
-0.467 |
6 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-3.459 |
0.402 |
-1.237 |
7 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-4.748 |
0.638 |
-0.762 |
8 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-5.445 |
-0.335 |
-0.114 |
9 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-2.86 |
-0.808 |
-1.066 |
10 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-3.55 |
-1.838 |
-0.401 |
11 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
-4.861 |
-1.598 |
0.081 |
12 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
1.489 |
0.603 |
-0.469 |
13 |
N9 |
N |
N9 |
N |
N |
N |
0 |
8.335 |
-0.863 |
-0.912 |
14 |
C2 |
C |
C2 |
N |
N |
N |
0 |
5.273 |
-2.243 |
0.521 |
15 |
C3 |
C |
C3 |
N |
N |
N |
0 |
3.955 |
-2.07 |
-0.24 |
16 |
C4 |
C |
C4 |
N |
N |
N |
0 |
3.513 |
-0.607 |
-0.161 |
17 |
C5 |
C |
C5 |
N |
N |
N |
0 |
4.571 |
0.283 |
-0.818 |
18 |
C6 |
C |
C6 |
N |
N |
N |
0 |
5.896 |
0.137 |
-0.064 |
19 |
C7 |
C |
C7 |
N |
N |
N |
0 |
7.481 |
-1.715 |
-0.446 |
20 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
-2.962 |
-3.097 |
-0.208 |
21 |
C32 |
C |
C32 |
N |
N |
N |
0 |
-3.056 |
-5.414 |
0.664 |
22 |
N33 |
N |
N33 |
N |
N |
N |
0 |
-1.849 |
-5.649 |
0.232 |
23 |
N34 |
N |
N34 |
N |
N |
N |
0 |
-3.758 |
-6.402 |
1.32 |
24 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
-4.971 |
-3.835 |
0.925 |
25 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
-5.557 |
-2.624 |
0.747 |
26 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-2.717 |
1.504 |
-1.949 |
27 |
N15 |
N |
N15 |
N |
Y |
N |
0 |
-1.854 |
2.207 |
-0.997 |
28 |
C38 |
C |
C38 |
N |
N |
N |
0 |
-3.898 |
4.673 |
0.887 |
29 |
C39 |
C |
C39 |
N |
N |
N |
0 |
-3.357 |
5.205 |
-1.493 |
30 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-1.173 |
3.733 |
0.464 |
31 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-0.105 |
2.752 |
0.291 |
32 |
C35 |
C |
C35 |
N |
N |
N |
0 |
1.695 |
3.58 |
1.818 |
33 |
O36 |
O |
O36 |
N |
N |
N |
0 |
2.927 |
3.429 |
2.342 |
34 |
O37 |
O |
O37 |
N |
N |
N |
0 |
1.003 |
4.521 |
2.153 |
35 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-0.583 |
1.812 |
-0.639 |
36 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
0.223 |
0.743 |
-1.011 |
37 |
O10 |
O |
O10 |
N |
N |
N |
0 |
2.267 |
-0.448 |
-0.842 |
38 |
N1 |
N |
N1 |
N |
N |
N |
0 |
6.255 |
-1.287 |
-0.01 |
39 |
C8 |
C |
C8 |
N |
N |
N |
0 |
7.834 |
-3.178 |
-0.384 |
40 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.964 |
1.401 |
0.863 |
41 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.271 |
3.383 |
-0.798 |
42 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.2 |
1.607 |
-0.911 |
43 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-6.444 |
-0.137 |
0.248 |
44 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.861 |
-0.977 |
-1.439 |
45 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.112 |
-2.049 |
1.582 |
46 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.642 |
-3.26 |
0.387 |
47 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.097 |
-2.351 |
-1.283 |
48 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.191 |
-2.705 |
0.208 |
49 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.395 |
-0.319 |
0.884 |
50 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.707 |
-0.02 |
-1.856 |
51 |
H15 |
H |
H15 |
N |
N |
N |
0 |
4.244 |
1.323 |
-0.783 |
52 |
H16 |
H |
H16 |
N |
N |
N |
0 |
6.676 |
0.691 |
-0.586 |
53 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.785 |
0.525 |
0.949 |
54 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-1.964 |
-3.294 |
-0.57 |
55 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-1.446 |
-6.52 |
0.371 |
56 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-4.656 |
-6.227 |
1.642 |
57 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-3.354 |
-7.273 |
1.459 |
58 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-5.511 |
-4.618 |
1.438 |
59 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-6.556 |
-2.447 |
1.117 |
60 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-2.107 |
1.075 |
-2.745 |
61 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-3.433 |
2.205 |
-2.378 |
62 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-3.129 |
5.37 |
1.218 |
63 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-4.848 |
5.199 |
0.789 |
64 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-4.001 |
3.871 |
1.618 |
65 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-2.534 |
5.858 |
-1.203 |
66 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-3.153 |
4.777 |
-2.475 |
67 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-4.281 |
5.782 |
-1.533 |
68 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-1.151 |
4.6 |
1.108 |
69 |
H34 |
H |
H34 |
N |
N |
N |
0 |
3.217 |
4.095 |
2.98 |
70 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-0.14 |
0.019 |
-1.725 |
71 |
H37 |
H |
H37 |
N |
N |
N |
0 |
8.842 |
-3.326 |
-0.772 |
72 |
H38 |
H |
H38 |
N |
N |
N |
0 |
7.788 |
-3.52 |
0.65 |
73 |
H39 |
H |
H39 |
N |
N |
N |
0 |
7.126 |
-3.749 |
-0.986 |
74 |
H6 |
H |
H6 |
N |
N |
N |
0 |
9.203 |
-1.166 |
-1.22 |
0CA : Chemical Bonds
Total Number of Bonds: 78
0CA : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0CA |
3upe ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1721060056384) |
Bound ligand
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1 |
1 |
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