Chemical Components in the PDB

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LG1 : Summary

Code

LG1

One-letter code

X

Molecule name

3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 3,11-difluoro-6,8,13-trimethyl-8H-quino[4,3,2-kl]acridin-13-ium

Formula

C22 H17 F2 N2

Formal charge

1

Molecular weight

347.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc5cc4c2c1c(cc(cc1c3c([n+]2C)ccc(F)c3)C)N(c4cc5)C
SMILES CACTVS 3.341 CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F
Canonical SMILES CACTVS 3.341 CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F

IUPAC InChI

InChI=1S/C22H17F2N2/c1-12-8-16-15-10-13(23)4-6-18(15)26(3)22-17-11-14(24)5-7-19(17)25(2)20(9-12)21(16)22/h4-11H,1-3H3/q+1

IUPAC InChI key

FJUYVGXXNUNWDT-UHFFFAOYSA-N
LG1

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



LG1 : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C05 C C05 N Y N 0 4.72 -0.685 -0.182
2 C06 C C06 N Y N 0 4.092 0.527 0.031
3 C01 C C01 N Y N 0 2.705 0.614 0.058
4 N14 N N14 N N N 0 2.085 1.843 0.238
5 C13 C C13 N Y N 0 0.717 1.999 0.084
6 C18 C C18 N Y N 0 0.129 3.248 -0.031
7 C17 C C17 N Y N 0 -1.248 3.374 -0.156
8 C16 C C16 N Y N 0 -2.07 2.267 -0.163
9 C15 C C15 N Y N 0 -1.506 0.999 -0.054
10 C19 C C19 N Y N 0 -2.31 -0.228 -0.023
11 C20 C C20 N Y N 0 -3.693 -0.194 -0.188
12 C21 C C21 N Y N 0 -4.413 -1.369 -0.159
13 F30 F F30 N N N 0 -5.755 -1.34 -0.317
14 C22 C C22 N Y N 0 -3.762 -2.582 0.031
15 C23 C C23 N Y N 0 -2.408 -2.636 0.201
16 C02 C C02 N Y N 0 1.941 -0.565 -0.081
17 C24 C C24 N Y N 0 -1.645 -1.461 0.194
18 NP5 N NP5 N Y N 1 -0.315 -1.48 0.404
19 C11 C C11 N Y N 0 0.481 -0.485 0.098
20 C03 C C03 N Y N 0 2.591 -1.765 -0.353
21 C04 C C04 N Y N 0 3.97 -1.83 -0.391
22 F08 F F08 N N N 0 4.584 -3.011 -0.621
23 C12 C C12 N Y N 0 -0.108 0.864 0.04
24 C34 C C34 N N N 0 0.224 -2.625 1.149
25 C27 C C27 N N N 0 -1.853 4.749 -0.282
26 C33 C C33 N N N 0 2.896 3.017 0.566
27 H09 H H09 N N N 0 5.798 -0.736 -0.182
28 H10 H H10 N N N 0 4.724 1.393 0.167
29 H26 H H26 N N N 0 0.721 4.151 -0.04
30 H28 H H28 N N N 0 -3.139 2.385 -0.252
31 H29 H H29 N N N 0 -4.203 0.747 -0.337
32 H31 H H31 N N N 0 -4.333 -3.499 0.041
33 H32 H H32 N N N 0 -1.953 -3.608 0.321
34 H07 H H07 N N N 0 2.032 -2.659 -0.592
35 H35 H H35 N N N 0 0.488 -3.421 0.452
36 H36 H H36 N N N 0 1.111 -2.315 1.7
37 H37 H H37 N N N 0 -0.529 -2.99 1.848
38 H38 H H38 N N N 0 -1.912 5.024 -1.335
39 H39 H H39 N N N 0 -2.854 4.746 0.149
40 H40 H H40 N N N 0 -1.231 5.47 0.248
41 H43 H H43 N N N 0 3.728 2.718 1.203
42 H41 H H41 N N N 0 3.282 3.46 -0.352
43 H42 H H42 N N N 0 2.281 3.748 1.092



LG1 : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C05 C06 C C doub 1.38 N Y
2 C05 C04 C C sing 1.38 N Y
3 C05 H09 C H sing 1.08 N N
4 C06 C01 C C sing 1.39 N Y
5 C06 H10 C H sing 1.08 N N
6 C01 N14 C N sing 1.39 N N
7 C01 C02 C C doub 1.41 N Y
8 N14 C13 N C sing 1.39 N N
9 N14 C33 N C sing 1.46 N N
10 C13 C18 C C doub 1.39 N Y
11 C13 C12 C C sing 1.4 N Y
12 C18 C17 C C sing 1.39 N Y
13 C18 H26 C H sing 1.08 N N
14 C17 C16 C C doub 1.38 N Y
15 C17 C27 C C sing 1.51 N N
16 C16 C15 C C sing 1.39 N Y
17 C16 H28 C H sing 1.08 N N
18 C15 C19 C C sing 1.47 N Y
19 C15 C12 C C doub 1.41 N Y
20 C19 C20 C C doub 1.39 N Y
21 C19 C24 C C sing 1.42 N Y
22 C20 C21 C C sing 1.38 N Y
23 C20 H29 C H sing 1.08 N N
24 C21 F30 C F sing 1.35 N N
25 C21 C22 C C doub 1.39 N Y
26 C22 C23 C C sing 1.37 N Y
27 C22 H31 C H sing 1.08 N N
28 C23 C24 C C doub 1.4 N Y
29 C23 H32 C H sing 1.08 N N
30 C24 NP5 C N sing 1.35 N Y
31 NP5 C11 N C doub 1.31 N Y
32 NP5 C34 N C sing 1.47 N N
33 C11 C02 C C sing 1.47 N Y
34 C11 C12 C C sing 1.47 N Y
35 C02 C03 C C sing 1.39 N Y
36 C03 C04 C C doub 1.38 N Y
37 C03 H07 C H sing 1.08 N N
38 C04 F08 C F sing 1.35 N N
39 C34 H35 C H sing 1.09 N N
40 C34 H36 C H sing 1.09 N N
41 C34 H37 C H sing 1.09 N N
42 C27 H38 C H sing 1.09 N N
43 C27 H39 C H sing 1.09 N N
44 C27 H40 C H sing 1.09 N N
45 C33 H41 C H sing 1.09 N N
46 C33 H42 C H sing 1.09 N N
47 C33 H43 C H sing 1.09 N N



LG1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LG1 1nzm Open in New Window Bound ligand 2 1