Chemical Components in the PDB

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EL5 : Summary

Code

EL5

One-letter code

X

Molecule name

3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid
OpenEye OEToolkits 2.0.7 3-[5-[(~{E})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(3~{E},4~{S})-3-ethylidene-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

Formula

C33 H36 N4 O6

Formal charge

0

Molecular weight

584.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C\C=C1C(=C/C2=N/C(=C\c3[NH]c(/C=C4/NC(=O)C(C=C)=C4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)/NC(=O)C1C
SMILES 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 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 CACTVS 3.385 C\C=C\1[C@H](C)C(=O)NC\1=C\C2=NC(=C\c3[nH]c(\C=C/4NC(=O)C(=C/4C)C=C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O
Canonical SMILES 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

IUPAC InChI

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-/m0/s1

IUPAC InChI key

SNHIGJASYQUMKZ-IDFYGOSVSA-N
EL5

wwPDB Information

Atom count

79 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-26

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



EL5 : 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 C1A C C1 N N N 0 3.708 0.534 1.505
2 C1B C C2 N N N 0 0.363 2.84 0.35
3 O1B O O1 N N N 0 -5.65 3.236 -3.016
4 C1C C C3 N Y N 0 -1.558 -0.852 0.836
5 O1C O O2 N N N 0 -6.288 -2.455 1.842
6 C1D C C4 N N N 0 2.015 -3.071 -0.109
7 C2A C C5 S N N 0 4.822 1.554 1.454
8 C2B C C6 N N N 0 -0.771 3.645 0.073
9 O2B O O3 N N N 0 -5.755 3.823 -0.888
10 C2C C C7 N Y N 0 -2.2 -1.995 1.318
11 O2C O O4 N N N 0 -6.76 -3.107 -0.216
12 C2D C C8 N N N 0 1.667 -2.464 -1.329
13 C3A C C9 N N N 0 4.148 2.831 0.992
14 C3B C C10 N N N 0 -1.857 2.831 0.119
15 C3C C C11 N Y N 0 -1.248 -2.989 1.441
16 C3D C C12 N N N 0 2.746 -2.603 -2.185
17 C4A C C13 N N N 0 2.734 2.464 0.815
18 C4B C C14 N N N 0 -1.38 1.529 0.426
19 C4C C C15 N Y N 0 -0.024 -2.459 1.036
20 C4D C C16 N N N 0 3.785 -3.327 -1.439
21 CAA C C17 N N N 0 4.711 4.022 0.791
22 CAB C C18 N N N 0 -3.291 3.233 -0.11
23 CAC C C19 N N N 0 -3.666 -2.12 1.645
24 CAD C C20 N N N 0 2.835 -2.12 -3.573
25 CBA C C21 N N N 0 6.201 4.186 0.947
26 CBB C C22 N N N 0 -3.666 2.974 -1.571
27 CBC C C23 N N N 0 -4.428 -2.585 0.402
28 CBD C C24 N N N 0 3.901 -2.414 -4.312
29 CGB C C25 N N N 0 -5.1 3.375 -1.8
30 CGC C C26 N N N 0 -5.893 -2.711 0.729
31 CHB C C27 N N N 0 1.747 3.307 0.404
32 CHC C C28 N N N 0 -2.165 0.383 0.569
33 CHD C C29 N N N 0 1.206 -3.146 1.009
34 CMA C C30 N N N 0 5.895 1.123 0.452
35 CMB C C31 N N N 0 -0.771 5.123 -0.218
36 CMC C C32 N N N 0 -1.49 -4.395 1.928
37 CMD C C33 N N N 0 0.359 -1.786 -1.647
38 NB N N2 N N N 0 -0.044 1.592 0.558
39 NA N N1 N N N 0 2.564 1.127 1.13
40 OA O O5 N N N 0 3.828 -0.629 1.827
41 NC N N3 N Y N 0 -0.223 -1.15 0.673
42 ND N N4 N N N 0 3.299 -3.588 -0.21
43 OD O O6 N N N 0 4.885 -3.639 -1.858
44 H1 H H1 N N N 0 -6.573 3.507 -3.115
45 H2 H H2 N N N 0 5.258 1.691 2.444
46 H3 H H3 N N N 0 -7.69 -3.173 0.041
47 H4 H H4 N N N 0 4.1 4.869 0.516
48 H6 H H6 N N N 0 -3.941 2.648 0.541
49 H7 H H7 N N N 0 -3.412 4.293 0.114
50 H8 H H8 N N N 0 -3.799 -2.848 2.445
51 H9 H H9 N N N 0 -4.051 -1.153 1.966
52 H10 H H10 N N N 0 2.035 -1.526 -3.991
53 H12 H H12 N N N 0 6.462 5.24 0.851
54 H13 H H13 N N N 0 6.506 3.824 1.928
55 H14 H H14 N N N 0 6.713 3.614 0.172
56 H15 H H15 N N N 0 -3.016 3.559 -2.222
57 H16 H H16 N N N 0 -3.545 1.914 -1.794
58 H17 H H17 N N N 0 -4.295 -1.858 -0.399
59 H18 H H18 N N N 0 -4.043 -3.553 0.081
60 H19 H H19 N N N 0 3.93 -2.131 -5.354
61 H20 H H20 N N N 0 4.738 -2.935 -3.871
62 H22 H H22 N N N 0 1.987 4.32 0.119
63 H24 H H24 N N N 0 -3.239 0.448 0.475
64 H26 H H26 N N N 0 1.516 -3.731 1.862
65 H28 H H28 N N N 0 5.45 1.028 -0.538
66 H29 H H29 N N N 0 6.687 1.871 0.424
67 H30 H H30 N N N 0 6.312 0.163 0.756
68 H31 H H31 N N N 0 0.252 5.5 -0.185
69 H32 H H32 N N N 0 -1.191 5.299 -1.209
70 H33 H H33 N N N 0 -1.373 5.641 0.529
71 H34 H H34 N N N 0 -1.738 -5.035 1.081
72 H35 H H35 N N N 0 -0.591 -4.771 2.416
73 H36 H H36 N N N 0 -2.317 -4.397 2.638
74 H37 H H37 N N N 0 0.42 -0.733 -1.374
75 H38 H H38 N N N 0 0.154 -1.874 -2.714
76 H39 H H39 N N N 0 -0.443 -2.262 -1.083
77 H40 H H40 N N N 0 1.711 0.668 1.085
78 H42 H H42 N N N 0 0.459 -0.541 0.35
79 H5 H H5 N N N 0 3.773 -4.057 0.494



EL5 : Chemical Bonds

Total Number of Bonds: 82
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OD C4D O C doub 1.22 N N
2 ND C4D N C sing 1.35 N N
3 ND C1D N C sing 1.39 N N
4 CMA C2A C C sing 1.53 N N
5 CBA CAA C C sing 1.51 N N
6 C4D C3D C C sing 1.47 N N
7 C2A C1A C C sing 1.51 N N
8 C2A C3A C C sing 1.52 N N
9 OA C1A O C doub 1.21 N N
10 CBD CAD C C doub 1.33 N N
11 CAA C3A C C doub 1.33 E N
12 C1A NA C N sing 1.34 N N
13 CHD C1D C C doub 1.38 E N
14 CHD C4C C C sing 1.41 N N
15 C3A C4A C C sing 1.47 N N
16 C1D C2D C C sing 1.41 N N
17 C3D CAD C C sing 1.47 N N
18 C3D C2D C C doub 1.38 N N
19 CMC C3C C C sing 1.51 N N
20 NA C4A N C sing 1.38 N N
21 C4A CHB C C doub 1.36 Z N
22 C4C C3C C C doub 1.39 N Y
23 C4C NC C N sing 1.37 N Y
24 C2D CMD C C sing 1.51 N N
25 C3C C2C C C sing 1.38 N Y
26 NC C1C N C sing 1.38 N Y
27 CHB C1B C C sing 1.46 N N
28 C2C C1C C C doub 1.4 N Y
29 C2C CAC C C sing 1.51 N N
30 NB C1B N C doub 1.33 N N
31 NB C4B N C sing 1.34 N N
32 C1C CHC C C sing 1.4 N N
33 C1B C2B C C sing 1.42 N N
34 CAC CBC C C sing 1.53 N N
35 C4B CHC C C doub 1.4 Z N
36 C4B C3B C C sing 1.42 N N
37 C2B C3B C C doub 1.36 N N
38 C2B CMB C C sing 1.51 N N
39 O1C CGC O C doub 1.21 N N
40 C3B CAB C C sing 1.51 N N
41 CBC CGC C C sing 1.51 N N
42 CGC O2C C O sing 1.34 N N
43 CAB CBB C C sing 1.53 N N
44 CBB CGB C C sing 1.51 N N
45 CGB O2B C O doub 1.21 N N
46 CGB O1B C O sing 1.34 N N
47 O1B H1 O H sing 0.97 N N
48 C2A H2 C H sing 1.09 N N
49 O2C H3 O H sing 0.97 N N
50 CAA H4 C H sing 1.08 N N
51 CAB H6 C H sing 1.09 N N
52 CAB H7 C H sing 1.09 N N
53 CAC H8 C H sing 1.09 N N
54 CAC H9 C H sing 1.09 N N
55 CAD H10 C H sing 1.08 N N
56 CBA H12 C H sing 1.09 N N
57 CBA H13 C H sing 1.09 N N
58 CBA H14 C H sing 1.09 N N
59 CBB H15 C H sing 1.09 N N
60 CBB H16 C H sing 1.09 N N
61 CBC H17 C H sing 1.09 N N
62 CBC H18 C H sing 1.09 N N
63 CBD H19 C H sing 1.08 N N
64 CBD H20 C H sing 1.08 N N
65 CHB H22 C H sing 1.08 N N
66 CHC H24 C H sing 1.08 N N
67 CHD H26 C H sing 1.08 N N
68 CMA H28 C H sing 1.09 N N
69 CMA H29 C H sing 1.09 N N
70 CMA H30 C H sing 1.09 N N
71 CMB H31 C H sing 1.09 N N
72 CMB H32 C H sing 1.09 N N
73 CMB H33 C H sing 1.09 N N
74 CMC H34 C H sing 1.09 N N
75 CMC H35 C H sing 1.09 N N
76 CMC H36 C H sing 1.09 N N
77 CMD H37 C H sing 1.09 N N
78 CMD H38 C H sing 1.09 N N
79 CMD H39 C H sing 1.09 N N
80 NA H40 N H sing 0.97 N N
81 NC H42 N H sing 0.97 N N
82 ND H5 N H sing 0.97 N N



EL5 : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
EL5 6g1y Open in New Window Bound ligand 2 1
EL5 6g1z Open in New Window Bound ligand 2 1
EL5 6g20 Open in New Window Bound ligand 2 1
EL5 6ptq Open in New Window Bound ligand 2 1
EL5 6ptx Open in New Window Bound ligand 2 1
EL5 6pu2 Open in New Window Bound ligand 2 1