Chemical Components in the PDB

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7LD : Summary

Code

7LD

One-letter code

X

Molecule name

(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
OpenEye OEToolkits 2.0.6 (6~{a}~{R},9~{R})-~{N},~{N}-diethyl-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

Formula

C20 H25 N3 O

Formal charge

0

Molecular weight

323.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
SMILES CACTVS 3.385 CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C

IUPAC InChI

InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1

IUPAC InChI key

VAYOSLLFUXYJDT-RDTXWAMCSA-N
7LD

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-10

Last modified at

2017-01-26

Status

Released

Obsoleted

Not Assigned



7LD : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C14 N Y N 0 4.168 1.2 0.143
2 C10 C C6 N N N 0 -0.607 0.287 0.043
3 C11 C C12 R N N 0 1.048 -1.516 -0.393
4 C12 C C11 N N N 0 0.26 -3.748 -0.858
5 C13 C C7 N N N 0 -1.324 -1.921 -0.782
6 C14 C C17 R N N 0 -1.735 -0.71 0.062
7 C15 C C8 N N N 0 2.217 -1.97 0.493
8 C16 C C18 N N N 0 -2.976 -0.083 -0.52
9 C17 C C9 N N N 0 -3.602 0.63 1.724
10 C18 C C20 N N N 0 -4.217 -0.557 2.469
11 C19 C C19 N N N 0 -5.136 1.013 -0.261
12 C2 C C15 N Y N 0 1.632 2.292 -0.431
13 C20 C C10 N N N 0 -4.952 2.472 -0.686
14 C3 C C13 N Y N 0 2.993 0.445 0.116
15 C4 C C1 N Y N 0 4.058 2.564 -0.124
16 C5 C C2 N Y N 0 2.791 3.064 -0.401
17 C6 C C3 N Y N 0 1.704 0.942 -0.174
18 C7 C C4 N Y N 0 3.316 -0.941 0.435
19 C8 C C5 N Y N 0 4.632 -0.957 0.618
20 C9 C C16 N N N 0 0.644 -0.084 -0.164
21 H1 H H1 N N N 0 6.095 0.542 0.538
22 H10 H H10 N N N 0 -2.525 0.643 1.887
23 H11 H H11 N N N 0 -4.037 1.557 2.097
24 H12 H H12 N N N 0 -5.888 2.851 -1.096
25 H13 H H13 N N N 0 -4.666 3.069 0.18
26 H14 H H14 N N N 0 -4.172 2.533 -1.444
27 H16 H H16 N N N 0 1.136 -4.171 -0.366
28 H17 H H17 N N N 0 -0.586 -4.424 -0.739
29 H18 H H18 N N N 0 0.47 -3.612 -1.919
30 H19 H H19 N N N 0 1.389 -1.582 -1.426
31 H2 H H2 N N N 0 4.925 3.208 -0.117
32 H20 H H20 N N N 0 0.68 2.751 -0.655
33 H21 H H21 N N N 0 -1.929 -1.025 1.087
34 H22 H H22 N N N 0 -5.422 0.416 -1.126
35 H23 H H23 N N N 0 -5.917 0.952 0.498
36 H24 H H24 N N N 0 -5.294 -0.57 2.306
37 H25 H H25 N N N 0 -3.782 -1.485 2.096
38 H26 H H26 N N N 0 -4.011 -0.463 3.535
39 H3 H H3 N N N 0 2.7 4.121 -0.606
40 H4 H H4 N N N 0 5.21 -1.836 0.864
41 H5 H H5 N N N 0 -0.826 1.332 0.204
42 H6 H H6 N N N 0 -1.186 -1.615 -1.819
43 H7 H H7 N N N 0 -2.098 -2.687 -0.726
44 H8 H H8 N N N 0 2.596 -2.927 0.133
45 H9 H H9 N N N 0 1.873 -2.078 1.521
46 N1 N N1 N Y N 0 5.157 0.314 0.448
47 N2 N N3 N N N 0 -0.063 -2.449 -0.252
48 N3 N N2 N N N 0 -3.879 0.503 0.291
49 O1 O O1 N N N 0 -3.161 -0.105 -1.718



7LD : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 N2 C N sing 1.47 N N
2 C8 C7 C C doub 1.33 N Y
3 C8 N1 C N sing 1.39 N Y
4 C15 C7 C C sing 1.51 N N
5 C15 C11 C C sing 1.54 N N
6 C7 C3 C C sing 1.46 N Y
7 N1 C1 N C sing 1.36 N Y
8 N2 C11 N C sing 1.46 N N
9 N2 C13 N C sing 1.47 N N
10 C11 C9 C C sing 1.51 N N
11 C3 C1 C C doub 1.4 N Y
12 C3 C6 C C sing 1.41 N Y
13 C13 C14 C C sing 1.53 N N
14 C1 C4 C C sing 1.39 N Y
15 C9 C6 C C sing 1.48 N N
16 C9 C10 C C doub 1.32 N N
17 C6 C2 C C doub 1.38 N Y
18 C4 C5 C C doub 1.39 N Y
19 C14 C10 C C sing 1.51 N N
20 C14 C16 C C sing 1.51 N N
21 C17 N3 C N sing 1.47 N N
22 C17 C18 C C sing 1.53 N N
23 C2 C5 C C sing 1.39 N Y
24 C16 N3 C N sing 1.35 N N
25 C16 O1 C O doub 1.21 N N
26 N3 C19 N C sing 1.46 N N
27 C20 C19 C C sing 1.53 N N
28 N1 H1 N H sing 0.97 N N
29 C4 H2 C H sing 1.08 N N
30 C5 H3 C H sing 1.08 N N
31 C8 H4 C H sing 1.08 N N
32 C10 H5 C H sing 1.08 N N
33 C13 H6 C H sing 1.09 N N
34 C13 H7 C H sing 1.09 N N
35 C15 H8 C H sing 1.09 N N
36 C15 H9 C H sing 1.09 N N
37 C17 H10 C H sing 1.09 N N
38 C17 H11 C H sing 1.09 N N
39 C20 H12 C H sing 1.09 N N
40 C20 H13 C H sing 1.09 N N
41 C20 H14 C H sing 1.09 N N
42 C12 H16 C H sing 1.09 N N
43 C12 H17 C H sing 1.09 N N
44 C12 H18 C H sing 1.09 N N
45 C11 H19 C H sing 1.09 N N
46 C2 H20 C H sing 1.08 N N
47 C14 H21 C H sing 1.09 N N
48 C19 H22 C H sing 1.09 N N
49 C19 H23 C H sing 1.09 N N
50 C18 H24 C H sing 1.09 N N
51 C18 H25 C H sing 1.09 N N
52 C18 H26 C H sing 1.09 N N



7LD : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
7LD 5tvn Open in New Window Bound ligand 1 1
7LD 6wgt Open in New Window Bound ligand 3 1