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A1AEG : Summary
Code ![](/pdbe/static/images/help.png)
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A1AEG
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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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(7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic 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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C30 H28 N4 O9
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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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588.565 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)Cc1c(OC)ccc2ccc(nc21)OCC(=O)N1C(C)C2=CC=CC(=O)N2C1c1cc(cc(OC)c1C)[N+]([O-])=O |
SMILES
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CACTVS |
3.385 |
COc1cc(cc([CH]2N([CH](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cc(cc1OC)[N+](=O)[O-])C2N(C(C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(cc([C@H]2N([C@@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cc(cc1OC)[N+](=O)[O-])[C@H]2N([C@H](C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H28N4O9/c1-16-20(12-19(34(39)40)13-24(16)42-4)30-32(17(2)22-6-5-7-26(35)33(22)30)27(36)15-43-25-11-9-18-8-10-23(41-3)21(14-28(37)38)29(18)31-25/h5-13,17,30H,14-15H2,1-4H3,(H,37,38)/t17-,30-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DVMANWDLYSAEPI-ZOKDDAQRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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71 (43 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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2024-02-07
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Last modified at ![](/pdbe/static/images/help.png)
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2024-06-28
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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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A1AEG : Atoms of Molecule
Total Number of Atoms: 71
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-3.88 |
-1.565 |
0.56 |
2 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-4.495 |
-2.3 |
-0.437 |
3 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-4.74 |
-1.724 |
-1.668 |
4 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
-4.369 |
-0.409 |
-1.905 |
5 |
C13 |
C |
C5 |
S |
N |
N |
0 |
-2.855 |
0.549 |
1.422 |
6 |
C17 |
C |
C6 |
N |
N |
N |
0 |
-2.316 |
4.086 |
1.006 |
7 |
C20 |
C |
C7 |
N |
N |
N |
0 |
-4.503 |
2.499 |
1.404 |
8 |
C22 |
C |
C8 |
S |
N |
N |
0 |
-0.948 |
1.872 |
1.081 |
9 |
C1 |
C |
C9 |
N |
N |
N |
0 |
-3.353 |
1.757 |
-1.154 |
10 |
C16 |
C |
C10 |
N |
N |
N |
0 |
-2.183 |
2.741 |
1.128 |
11 |
C18 |
C |
C11 |
N |
N |
N |
0 |
-3.582 |
4.679 |
1.083 |
12 |
C19 |
C |
C12 |
N |
N |
N |
0 |
-4.675 |
3.887 |
1.282 |
13 |
C2 |
C |
C13 |
N |
Y |
N |
0 |
-3.752 |
0.326 |
-0.902 |
14 |
C25 |
C |
C14 |
N |
N |
N |
0 |
-0.627 |
-0.617 |
1.298 |
15 |
C27 |
C |
C15 |
N |
N |
N |
0 |
0.85 |
-0.513 |
1.017 |
16 |
C29 |
C |
C16 |
N |
Y |
N |
0 |
2.809 |
-1.854 |
1.053 |
17 |
C3 |
C |
C17 |
N |
Y |
N |
0 |
-3.514 |
-0.252 |
0.329 |
18 |
C30 |
C |
C18 |
N |
Y |
N |
0 |
3.465 |
-3.07 |
1.277 |
19 |
C31 |
C |
C19 |
N |
Y |
N |
0 |
4.809 |
-3.166 |
1.068 |
20 |
C32 |
C |
C20 |
N |
Y |
N |
0 |
5.5 |
-2.02 |
0.628 |
21 |
C33 |
C |
C21 |
N |
Y |
N |
0 |
6.884 |
-2.051 |
0.393 |
22 |
C34 |
C |
C22 |
N |
Y |
N |
0 |
7.524 |
-0.929 |
-0.032 |
23 |
C35 |
C |
C23 |
N |
Y |
N |
0 |
6.82 |
0.262 |
-0.24 |
24 |
C36 |
C |
C24 |
N |
Y |
N |
0 |
5.464 |
0.325 |
-0.019 |
25 |
C37 |
C |
C25 |
N |
Y |
N |
0 |
4.778 |
-0.819 |
0.42 |
26 |
C9 |
C |
C30 |
N |
N |
N |
0 |
-5.248 |
-0.657 |
-4.1 |
27 |
C39 |
C |
C26 |
N |
N |
N |
0 |
4.718 |
1.615 |
-0.246 |
28 |
C40 |
C |
C27 |
N |
N |
N |
0 |
4.232 |
1.671 |
-1.671 |
29 |
C44 |
C |
C28 |
N |
N |
N |
0 |
8.891 |
1.24 |
-0.876 |
30 |
C45 |
C |
C29 |
N |
N |
N |
0 |
-0.257 |
2.018 |
-0.276 |
31 |
N10 |
N |
N1 |
N |
N |
N |
1 |
-4.89 |
-3.703 |
-0.184 |
32 |
N15 |
N |
N2 |
N |
N |
N |
0 |
-3.269 |
1.953 |
1.325 |
33 |
N24 |
N |
N3 |
N |
N |
N |
0 |
-1.398 |
0.488 |
1.27 |
34 |
N38 |
N |
N4 |
N |
Y |
N |
0 |
3.459 |
-0.786 |
0.642 |
35 |
O11 |
O |
O1 |
N |
N |
N |
0 |
-5.432 |
-4.351 |
-1.062 |
36 |
O12 |
O |
O2 |
N |
N |
N |
-1 |
-4.674 |
-4.211 |
0.901 |
37 |
O21 |
O |
O3 |
N |
N |
N |
0 |
-5.474 |
1.781 |
1.583 |
38 |
O26 |
O |
O4 |
N |
N |
N |
0 |
-1.122 |
-1.695 |
1.55 |
39 |
O28 |
O |
O5 |
N |
N |
N |
0 |
1.472 |
-1.776 |
1.26 |
40 |
O41 |
O |
O6 |
N |
N |
N |
0 |
3.539 |
2.735 |
-2.103 |
41 |
O42 |
O |
O7 |
N |
N |
N |
0 |
4.467 |
0.756 |
-2.425 |
42 |
O43 |
O |
O8 |
N |
N |
N |
0 |
7.484 |
1.369 |
-0.665 |
43 |
O8 |
O |
O9 |
N |
N |
N |
0 |
-4.609 |
0.159 |
-3.116 |
44 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.689 |
-2.017 |
1.523 |
45 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.221 |
-2.298 |
-2.447 |
46 |
H14 |
H |
H3 |
N |
N |
N |
0 |
-3.14 |
0.148 |
2.394 |
47 |
H3 |
H |
H4 |
N |
N |
N |
0 |
-1.442 |
4.701 |
0.849 |
48 |
H23 |
H |
H5 |
N |
N |
N |
0 |
-0.263 |
2.155 |
1.88 |
49 |
H4 |
H |
H6 |
N |
N |
N |
0 |
-2.267 |
1.825 |
-1.221 |
50 |
H5 |
H |
H7 |
N |
N |
N |
0 |
-3.797 |
2.1 |
-2.088 |
51 |
H6 |
H |
H8 |
N |
N |
N |
0 |
-3.705 |
2.382 |
-0.333 |
52 |
H7 |
H |
H9 |
N |
N |
N |
0 |
-3.693 |
5.749 |
0.986 |
53 |
H8 |
H |
H10 |
N |
N |
N |
0 |
-5.661 |
4.322 |
1.345 |
54 |
H9 |
H |
H11 |
N |
N |
N |
0 |
1.003 |
-0.227 |
-0.023 |
55 |
H10 |
H |
H12 |
N |
N |
N |
0 |
1.291 |
0.241 |
1.67 |
56 |
H11 |
H |
H13 |
N |
N |
N |
0 |
2.908 |
-3.931 |
1.615 |
57 |
H12 |
H |
H14 |
N |
N |
N |
0 |
5.331 |
-4.096 |
1.236 |
58 |
H13 |
H |
H15 |
N |
N |
N |
0 |
7.439 |
-2.964 |
0.55 |
59 |
H15 |
H |
H16 |
N |
N |
N |
0 |
8.589 |
-0.957 |
-0.212 |
60 |
H16 |
H |
H17 |
N |
N |
N |
0 |
3.865 |
1.666 |
0.431 |
61 |
H17 |
H |
H18 |
N |
N |
N |
0 |
5.384 |
2.458 |
-0.056 |
62 |
H18 |
H |
H19 |
N |
N |
N |
0 |
9.297 |
2.194 |
-1.213 |
63 |
H19 |
H |
H20 |
N |
N |
N |
0 |
9.374 |
0.949 |
0.057 |
64 |
H20 |
H |
H21 |
N |
N |
N |
0 |
9.077 |
0.479 |
-1.634 |
65 |
H21 |
H |
H22 |
N |
N |
N |
0 |
-0.274 |
3.064 |
-0.582 |
66 |
H22 |
H |
H23 |
N |
N |
N |
0 |
0.776 |
1.679 |
-0.196 |
67 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-0.78 |
1.414 |
-1.017 |
68 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-4.629 |
-1.531 |
-4.304 |
69 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-6.221 |
-0.979 |
-3.729 |
70 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-5.38 |
-0.083 |
-5.017 |
71 |
H28 |
H |
H28 |
N |
N |
N |
0 |
3.248 |
2.725 |
-3.025 |
A1AEG : Chemical Bonds
Total Number of Bonds: 75
A1AEG : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
A1AEG |
8vw4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724866203600) |
Bound ligand
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2 |
1 |
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