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UPB : Summary
Code ![](/pdbe/static/images/help.png)
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UPB
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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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3-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic 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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C33 H36 N4 O6
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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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584.662 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=C1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC=C1C(C(=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
C\C=C/1[C@@H](C)C(=O)NC/1=C/C2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C/C=C\1/[C@H](C(=O)N/C1=C\C2=N/C(=C\c3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SNHIGJASYQUMKZ-NSNBCYBJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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79 (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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2021-03-16
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Last modified at ![](/pdbe/static/images/help.png)
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2021-08-20
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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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UPB : Atoms of Molecule
Total Number of Atoms: 79
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CHA |
C |
C1 |
N |
N |
N |
0 |
2.261 |
-0.157 |
-0.595 |
2 |
NA |
N |
N1 |
N |
Y |
N |
0 |
0.142 |
-1.409 |
-0.329 |
3 |
C1A |
C |
C2 |
N |
Y |
N |
0 |
1.515 |
-1.328 |
-0.409 |
4 |
C2A |
C |
C3 |
N |
Y |
N |
0 |
2.032 |
-2.618 |
-0.271 |
5 |
C3A |
C |
C4 |
N |
Y |
N |
0 |
0.966 |
-3.482 |
-0.108 |
6 |
C4A |
C |
C5 |
N |
Y |
N |
0 |
-0.204 |
-2.724 |
-0.145 |
7 |
CMA |
C |
C6 |
N |
N |
N |
0 |
1.052 |
-4.975 |
0.077 |
8 |
CAA |
C |
C7 |
N |
N |
N |
0 |
3.49 |
-2.999 |
-0.297 |
9 |
CBA |
C |
C8 |
N |
N |
N |
0 |
4.056 |
-2.947 |
1.124 |
10 |
CGA |
C |
C9 |
N |
N |
N |
0 |
5.514 |
-3.328 |
1.098 |
11 |
O1A |
O |
O1 |
N |
N |
N |
0 |
6.221 |
-3.352 |
2.238 |
12 |
O2A |
O |
O2 |
N |
N |
N |
0 |
6.045 |
-3.612 |
0.051 |
13 |
CHB |
C |
C10 |
N |
N |
N |
0 |
-1.515 |
-3.222 |
-0.01 |
14 |
NB |
N |
N2 |
N |
N |
N |
0 |
-2.483 |
-1.385 |
-1.334 |
15 |
C1B |
C |
C11 |
N |
N |
N |
0 |
-2.581 |
-2.514 |
-0.532 |
16 |
C2B |
C |
C12 |
N |
N |
N |
0 |
-3.94 |
-2.821 |
-0.337 |
17 |
C3B |
C |
C13 |
N |
N |
N |
0 |
-4.682 |
-1.875 |
-1.023 |
18 |
C4B |
C |
C14 |
N |
N |
N |
0 |
-3.72 |
-0.962 |
-1.656 |
19 |
CMB |
C |
C15 |
N |
N |
N |
0 |
-4.487 |
-3.969 |
0.471 |
20 |
OB |
O |
O3 |
N |
N |
N |
0 |
-3.993 |
0.006 |
-2.343 |
21 |
CAB |
C |
C16 |
N |
N |
N |
0 |
-6.15 |
-1.799 |
-1.103 |
22 |
CBB |
C |
C17 |
N |
N |
N |
0 |
-6.728 |
-0.856 |
-1.842 |
23 |
NC |
N |
N3 |
N |
N |
N |
0 |
-2.015 |
1.133 |
1.223 |
24 |
C1C |
C |
C18 |
N |
N |
N |
0 |
-3.147 |
0.642 |
1.748 |
25 |
C2C |
C |
C19 |
R |
N |
N |
0 |
-4.141 |
1.771 |
1.897 |
26 |
C3C |
C |
C20 |
N |
N |
N |
0 |
-3.41 |
2.993 |
1.375 |
27 |
C4C |
C |
C21 |
N |
N |
N |
0 |
-2.085 |
2.493 |
0.975 |
28 |
CMC |
C |
C22 |
N |
N |
N |
0 |
-5.391 |
1.495 |
1.058 |
29 |
OC |
O |
O4 |
N |
N |
N |
0 |
-3.341 |
-0.515 |
2.055 |
30 |
CAC |
C |
C23 |
N |
N |
N |
0 |
-3.866 |
4.242 |
1.295 |
31 |
CBC |
C |
C24 |
N |
N |
N |
0 |
-2.985 |
5.332 |
0.743 |
32 |
CHD |
C |
C25 |
N |
N |
N |
0 |
-1.085 |
3.249 |
0.446 |
33 |
ND |
N |
N4 |
N |
N |
N |
0 |
0.405 |
1.31 |
0.009 |
34 |
C1D |
C |
C26 |
N |
N |
N |
0 |
0.162 |
2.616 |
0.018 |
35 |
C2D |
C |
C27 |
N |
N |
N |
0 |
1.313 |
3.294 |
-0.456 |
36 |
C3D |
C |
C28 |
N |
N |
N |
0 |
2.241 |
2.347 |
-0.745 |
37 |
C4D |
C |
C29 |
N |
N |
N |
0 |
1.652 |
1.091 |
-0.445 |
38 |
CMD |
C |
C30 |
N |
N |
N |
0 |
1.475 |
4.785 |
-0.611 |
39 |
CAD |
C |
C31 |
N |
N |
N |
0 |
3.63 |
2.583 |
-1.282 |
40 |
CBD |
C |
C32 |
N |
N |
N |
0 |
4.625 |
2.624 |
-0.12 |
41 |
CGD |
C |
C33 |
N |
N |
N |
0 |
6.013 |
2.86 |
-0.656 |
42 |
O1D |
O |
O5 |
N |
N |
N |
0 |
7.055 |
2.934 |
0.187 |
43 |
O2D |
O |
O6 |
N |
N |
N |
0 |
6.189 |
2.984 |
-1.845 |
44 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.309 |
-0.219 |
-0.851 |
45 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.475 |
-0.663 |
-0.389 |
46 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.124 |
-5.206 |
1.14 |
47 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.16 |
-5.445 |
-0.337 |
48 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.935 |
-5.354 |
-0.438 |
49 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.595 |
-4.009 |
-0.693 |
50 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.037 |
-2.301 |
-0.932 |
51 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.951 |
-1.937 |
1.52 |
52 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.509 |
-3.644 |
1.758 |
53 |
H11 |
H |
H11 |
N |
N |
N |
0 |
7.153 |
-3.602 |
2.172 |
54 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.688 |
-4.158 |
0.501 |
55 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.634 |
-3.65 |
1.503 |
56 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.441 |
-4.287 |
0.05 |
57 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.783 |
-4.8 |
0.444 |
58 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-6.758 |
-2.509 |
-0.562 |
59 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-7.802 |
-0.742 |
-1.828 |
60 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-6.123 |
-0.204 |
-2.454 |
61 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-1.23 |
0.593 |
1.039 |
62 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-5.102 |
1.319 |
0.022 |
63 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-4.409 |
1.907 |
2.944 |
64 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-5.903 |
0.615 |
1.448 |
65 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-6.059 |
2.355 |
1.107 |
66 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-4.868 |
4.473 |
1.626 |
67 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-3.526 |
6.279 |
0.756 |
68 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-2.087 |
5.419 |
1.355 |
69 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-2.704 |
5.089 |
-0.282 |
70 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-1.213 |
4.316 |
0.342 |
71 |
H33 |
H |
H33 |
N |
N |
N |
0 |
0.558 |
5.284 |
-0.298 |
72 |
H34 |
H |
H34 |
N |
N |
N |
0 |
2.305 |
5.126 |
0.008 |
73 |
H35 |
H |
H35 |
N |
N |
N |
0 |
1.679 |
5.021 |
-1.655 |
74 |
H36 |
H |
H36 |
N |
N |
N |
0 |
3.898 |
1.776 |
-1.962 |
75 |
H37 |
H |
H37 |
N |
N |
N |
0 |
3.656 |
3.533 |
-1.816 |
76 |
H38 |
H |
H38 |
N |
N |
N |
0 |
4.356 |
3.432 |
0.561 |
77 |
H39 |
H |
H39 |
N |
N |
N |
0 |
4.598 |
1.674 |
0.414 |
78 |
H40 |
H |
H40 |
N |
N |
N |
0 |
7.926 |
3.087 |
-0.204 |
79 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.654 |
-0.965 |
-1.614 |
UPB : Chemical Bonds
Total Number of Bonds: 82
UPB : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
UPB |
7e2u ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1726087476553) |
Bound ligand
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1 |
1 |
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