Chemical Components in the PDB

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Q1S : Summary

Code

Q1S

One-letter code

X

Molecule name

N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine
OpenEye OEToolkits 2.0.7 ~{N}-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]isoquinolin-1-amine

Formula

C20 H21 N5 O2

Formal charge

0

Molecular weight

363.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(Nc1cc([N+]([O-])=O)ccc1N2CCN(CC2)C)c3ccccc3ccn4
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C20H21N5O2/c1-23-10-12-24(13-11-23)19-7-6-16(25(26)27)14-18(19)22-20-17-5-3-2-4-15(17)8-9-21-20/h2-9,14H,10-13H2,1H3,(H,21,22)

IUPAC InChI key

BAIHXTXZZNBSED-UHFFFAOYSA-N
Q1S

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-06

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned



Q1S : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 1.805 0.336 0.082
2 N02 N N1 N N N 0 0.472 0.38 -0.288
3 C03 C C2 N Y N 0 -0.316 -0.775 -0.203
4 C04 C C3 N Y N 0 0.277 -2.027 -0.256
5 C05 C C4 N Y N 0 -0.503 -3.166 -0.171
6 C06 C C5 N Y N 0 -1.875 -3.06 -0.034
7 C07 C C6 N Y N 0 -2.475 -1.816 0.019
8 C08 C C7 N Y N 0 -1.7 -0.669 -0.06
9 N09 N N2 N N N 0 -2.305 0.592 -0.006
10 C10 C C8 N N N 0 -3.262 0.765 -1.108
11 C11 C C9 N N N 0 -3.841 2.181 -1.06
12 N12 N N3 N N N 0 -4.494 2.396 0.239
13 C13 C C10 N N N 0 -3.537 2.224 1.341
14 C14 C C11 N N N 0 -2.958 0.808 1.293
15 C15 C C12 N Y N 0 2.635 1.462 -0.121
16 C16 C C13 N Y N 0 3.995 1.38 0.272
17 C17 C C14 N Y N 0 4.452 0.177 0.845
18 C18 C C15 N Y N 0 3.576 -0.852 0.999
19 N19 N N4 N Y N 0 2.306 -0.755 0.63
20 C20 C C16 N Y N 0 2.154 2.646 -0.694
21 C21 C C17 N Y N 0 3.0 3.701 -0.866
22 C22 C C18 N Y N 0 4.336 3.62 -0.481
23 C23 C C19 N Y N 0 4.837 2.484 0.08
24 N24 N N5 N N N 1 0.132 -4.502 -0.228
25 O25 O O1 N N N -1 1.34 -4.596 -0.349
26 O26 O O2 N N N 0 -0.553 -5.506 -0.154
27 C27 C C20 N N N 0 -5.129 3.72 0.295
28 H1 H H1 N N N 0 0.083 1.209 -0.606
29 H2 H H2 N N N 0 1.348 -2.113 -0.363
30 H3 H H3 N N N 0 -2.479 -3.953 0.031
31 H4 H H4 N N N 0 -3.546 -1.737 0.13
32 H5 H H5 N N N 0 -2.752 0.612 -2.059
33 H6 H H6 N N N 0 -4.068 0.038 -1.007
34 H7 H H7 N N N 0 -3.038 2.906 -1.189
35 H8 H H8 N N N 0 -4.572 2.301 -1.86
36 H10 H H10 N N N 0 -2.731 2.95 1.24
37 H11 H H11 N N N 0 -4.047 2.376 2.292
38 H12 H H12 N N N 0 -3.761 0.082 1.422
39 H13 H H13 N N N 0 -2.227 0.687 2.092
40 H14 H H14 N N N 0 5.481 0.075 1.156
41 H15 H H15 N N N 0 3.924 -1.774 1.442
42 H16 H H16 N N N 0 1.121 2.723 -0.998
43 H17 H H17 N N N 0 2.628 4.614 -1.308
44 H18 H H18 N N N 0 4.985 4.471 -0.629
45 H19 H H19 N N N 0 5.875 2.434 0.375
46 H20 H H20 N N N 0 -5.88 3.796 -0.491
47 H21 H H21 N N N 0 -5.604 3.853 1.267
48 H22 H H22 N N N 0 -4.373 4.492 0.151



Q1S : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 N12 C N sing 1.47 N N
2 N12 C11 N C sing 1.47 N N
3 N12 C13 N C sing 1.47 N N
4 C11 C10 C C sing 1.53 N N
5 C13 C14 C C sing 1.53 N N
6 C10 N09 C N sing 1.47 N N
7 C14 N09 C N sing 1.47 N N
8 N09 C08 N C sing 1.4 N N
9 C07 C08 C C doub 1.39 N Y
10 C07 C06 C C sing 1.38 N Y
11 C08 C03 C C sing 1.4 N Y
12 C18 N19 C N doub 1.33 N Y
13 C18 C17 C C sing 1.36 N Y
14 N19 C01 N C sing 1.32 N Y
15 C17 C16 C C doub 1.41 N Y
16 C06 C05 C C doub 1.38 N Y
17 C01 N02 C N sing 1.38 N N
18 C01 C15 C C doub 1.41 N Y
19 C16 C15 C C sing 1.42 N Y
20 C16 C23 C C sing 1.4 N Y
21 C03 N02 C N sing 1.4 N N
22 C03 C04 C C doub 1.39 N Y
23 C15 C20 C C sing 1.4 N Y
24 C23 C22 C C doub 1.36 N Y
25 C20 C21 C C doub 1.36 N Y
26 C22 C21 C C sing 1.39 N Y
27 C05 C04 C C sing 1.38 N Y
28 C05 N24 C N sing 1.48 N N
29 O26 N24 O N doub 1.22 N N
30 N24 O25 N O sing 1.22 N N
31 N02 H1 N H sing 0.97 N N
32 C04 H2 C H sing 1.08 N N
33 C06 H3 C H sing 1.08 N N
34 C07 H4 C H sing 1.08 N N
35 C10 H5 C H sing 1.09 N N
36 C10 H6 C H sing 1.09 N N
37 C11 H7 C H sing 1.09 N N
38 C11 H8 C H sing 1.09 N N
39 C13 H10 C H sing 1.09 N N
40 C13 H11 C H sing 1.09 N N
41 C14 H12 C H sing 1.09 N N
42 C14 H13 C H sing 1.09 N N
43 C17 H14 C H sing 1.08 N N
44 C18 H15 C H sing 1.08 N N
45 C20 H16 C H sing 1.08 N N
46 C21 H17 C H sing 1.08 N N
47 C22 H18 C H sing 1.08 N N
48 C23 H19 C H sing 1.08 N N
49 C27 H20 C H sing 1.09 N N
50 C27 H21 C H sing 1.09 N N
51 C27 H22 C H sing 1.09 N N



Q1S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Q1S 6u8l Open in New Window Bound ligand 2 1