Chemical Components in the PDB

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3ZG : Summary

Code

3ZG

One-letter code

X

Molecule name

1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
OpenEye OEToolkits 1.7.6 1-isoquinolin-6-yl-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)urea

Formula

C16 H18 N4 O2

Formal charge

0

Molecular weight

298.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3
SMILES CACTVS 3.385 O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
SMILES OpenEye OEToolkits 1.7.6 c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3
Canonical SMILES CACTVS 3.385 O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3

IUPAC InChI

InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)

IUPAC InChI key

DMIDPTCQPIJYFE-UHFFFAOYSA-N
3ZG

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-17

Last modified at

2015-02-20

Status

Released

Obsoleted

Not Assigned



3ZG : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C4 N Y N 0 -3.175 -2.017 -0.355
2 C5 C C5 N Y N 0 -4.483 -1.668 -0.475
3 C6 C C6 N Y N 0 -4.884 -0.354 -0.179
4 N1 N N1 N N N 0 -0.878 -1.479 0.179
5 C7 C C7 N Y N 0 -6.222 0.056 -0.287
6 C8 C C8 N Y N 0 -5.669 2.2 0.396
7 N2 N N2 N Y N 0 -6.552 1.293 0.001
8 C9 C C9 N Y N 0 -4.347 1.903 0.533
9 C10 C C10 N Y N 0 -3.915 0.595 0.243
10 C11 C C11 N Y N 0 -2.574 0.21 0.359
11 C12 C C12 N N N 0 6.298 -0.404 0.234
12 N3 N N3 N N N 0 4.934 0.082 -0.043
13 C13 C C13 N N N 0 7.14 0.878 0.45
14 C14 C C14 N N N 0 6.513 1.841 -0.593
15 C15 C C15 N N N 0 5.02 1.452 -0.568
16 O1 O O1 N N N 0 -0.162 0.497 -0.538
17 C2 C C2 N N N 0 0.108 -0.602 -0.095
18 N N N N N N 0 1.393 -0.945 0.122
19 C1 C C1 N N N 0 2.466 0.008 -0.177
20 C C C N N N 0 3.797 -0.615 0.152
21 O O O N N N 0 3.846 -1.745 0.592
22 C3 C C3 N Y N 0 -2.215 -1.087 0.061
23 H6 H H6 N N N 0 -3.644 2.656 0.856
24 H1 H H1 N N N 0 -2.873 -3.03 -0.579
25 H2 H H2 N N N 0 -5.212 -2.397 -0.797
26 H3 H H3 N N N 0 -0.661 -2.382 0.459
27 H4 H H4 N N N 0 -6.978 -0.646 -0.605
28 H5 H H5 N N N 0 -6.008 3.201 0.617
29 H7 H H7 N N N 0 -1.828 0.923 0.678
30 H8 H H8 N N N 0 6.306 -1.019 1.134
31 H9 H H9 N N N 0 6.681 -0.971 -0.615
32 H10 H H10 N N N 0 7.014 1.263 1.462
33 H11 H H11 N N N 0 8.192 0.697 0.231
34 H12 H H12 N N N 0 6.646 2.879 -0.287
35 H13 H H13 N N N 0 6.942 1.673 -1.58
36 H14 H H14 N N N 0 4.611 1.488 -1.578
37 H15 H H15 N N N 0 4.47 2.133 0.081
38 H16 H H16 N N N 0 1.609 -1.822 0.475
39 H17 H H17 N N N 0 2.437 0.268 -1.235
40 H18 H H18 N N N 0 2.328 0.909 0.422



3ZG : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N2 C8 N C doub 1.33 N Y
2 N2 C7 N C sing 1.31 N Y
3 C8 C9 C C sing 1.36 N Y
4 C7 C6 C C doub 1.4 N Y
5 C9 C10 C C doub 1.41 N Y
6 C6 C10 C C sing 1.42 N Y
7 C6 C5 C C sing 1.41 N Y
8 C10 C11 C C sing 1.4 N Y
9 C5 C4 C C doub 1.36 N Y
10 C11 C3 C C doub 1.38 N Y
11 C4 C3 C C sing 1.4 N Y
12 C3 N1 C N sing 1.4 N N
13 O1 C2 O C doub 1.22 N N
14 N1 C2 N C sing 1.35 N N
15 C2 N C N sing 1.35 N N
16 N C1 N C sing 1.47 N N
17 C1 C C C sing 1.51 N N
18 O C O C doub 1.21 N N
19 C N3 C N sing 1.35 N N
20 N3 C12 N C sing 1.47 N N
21 N3 C15 N C sing 1.47 N N
22 C12 C13 C C sing 1.55 N N
23 C13 C14 C C sing 1.55 N N
24 C15 C14 C C sing 1.54 N N
25 C4 H1 C H sing 1.08 N N
26 C5 H2 C H sing 1.08 N N
27 N1 H3 N H sing 0.97 N N
28 C7 H4 C H sing 1.08 N N
29 C8 H5 C H sing 1.08 N N
30 C9 H6 C H sing 1.08 N N
31 C11 H7 C H sing 1.08 N N
32 C12 H8 C H sing 1.09 N N
33 C12 H9 C H sing 1.09 N N
34 C13 H10 C H sing 1.09 N N
35 C13 H11 C H sing 1.09 N N
36 C14 H12 C H sing 1.09 N N
37 C14 H13 C H sing 1.09 N N
38 C15 H14 C H sing 1.09 N N
39 C15 H15 C H sing 1.09 N N
40 N H16 N H sing 0.97 N N
41 C1 H17 C H sing 1.09 N N
42 C1 H18 C H sing 1.09 N N



3ZG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3ZG 4ryl Open in New Window Bound ligand 1 1