Chemical Components in the PDB

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SZW : Summary

Code

SZW

One-letter code

X

Molecule name

3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile

Formula

C19 H21 Cl N6

Formal charge

0

Molecular weight

368.863 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
SMILES OpenEye OEToolkits 2.0.7 CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)C4CCCN(C4)CCC#N
Canonical SMILES CACTVS 3.385 CN([C@H]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)[C@H]4CCCN(C4)CCC#N

IUPAC InChI

InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1

IUPAC InChI key

DLORPOXOKVMFDB-AWEZNQCLSA-N
SZW

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-08

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned



SZW : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N1 N N N 0 0.444 -1.051 -0.992
2 C C C1 N Y N 0 -4.045 2.241 -0.001
3 C1 C C2 N Y N 0 -2.771 2.361 -0.536
4 C10 C C3 N N N 0 3.585 -2.036 0.891
5 C11 C C4 N N N 0 4.465 -0.93 0.306
6 C12 C C5 N N N 0 4.553 1.437 -0.195
7 C13 C C6 N N N 0 5.607 1.713 0.878
8 C14 C C7 N N N 0 6.463 2.832 0.45
9 C15 C C8 N N N 0 2.536 0.179 -0.653
10 C16 C C9 N N N 0 0.858 -1.592 -2.294
11 C17 C C10 N Y N 0 -1.238 -3.898 0.363
12 C18 C C11 N Y N 0 -2.728 -2.15 0.534
13 C2 C C12 N Y N 0 -1.939 1.264 -0.603
14 C3 C C13 N Y N 0 -4.495 1.024 0.47
15 C4 C C14 N Y N 0 -3.67 -0.093 0.412
16 C5 C C15 N Y N 0 -2.381 0.03 -0.13
17 C6 C C16 N Y N 0 -1.771 -1.306 -0.051
18 C7 C C17 N Y N 0 -0.531 -1.845 -0.413
19 C8 C C18 S N N 0 1.597 -0.894 -0.096
20 C9 C C19 N N N 0 2.351 -2.223 0.004
21 N1 N N2 N N N 0 3.699 0.321 0.232
22 N2 N N3 N N N 0 7.123 3.695 0.12
23 N3 N N4 N Y N 0 -0.31 -3.138 -0.188
24 N4 N N5 N Y N 0 -2.416 -3.432 0.719
25 N5 N N6 N Y N 0 -3.854 -1.41 0.802
26 CL CL CL1 N N N 0 -5.078 3.633 0.085
27 H1 H H1 N N N 0 -2.429 3.318 -0.901
28 H2 H H2 N N N 0 4.149 -2.967 0.931
29 H3 H H3 N N N 0 3.27 -1.757 1.897
30 H4 H H4 N N N 0 5.337 -0.784 0.944
31 H5 H H5 N N N 0 4.791 -1.216 -0.694
32 H6 H H6 N N N 0 3.941 2.327 -0.341
33 H7 H H7 N N N 0 5.047 1.179 -1.132
34 H8 H H8 N N N 0 5.113 1.971 1.815
35 H9 H H9 N N N 0 6.219 0.823 1.024
36 H10 H H10 N N N 0 2.87 -0.112 -1.649
37 H11 H H11 N N N 0 2.006 1.13 -0.712
38 H12 H H12 N N N 0 0.019 -1.55 -2.988
39 H13 H H13 N N N 0 1.685 -1.0 -2.686
40 H14 H H14 N N N 0 1.178 -2.626 -2.172
41 H15 H H15 N N N 0 -1.021 -4.943 0.529
42 H16 H H16 N N N 0 -0.948 1.36 -1.02
43 H17 H H17 N N N 0 -5.489 0.941 0.885
44 H18 H H18 N N N 0 1.25 -0.597 0.894
45 H19 H H19 N N N 0 2.662 -2.541 -0.991
46 H20 H H20 N N N 0 1.699 -2.98 0.441
47 H22 H H22 N N N 0 -4.662 -1.759 1.208



SZW : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 N C N sing 1.47 N N
2 C12 C13 C C sing 1.53 N N
3 C12 N1 C N sing 1.47 N N
4 C15 N1 C N sing 1.47 N N
5 C15 C8 C C sing 1.53 N N
6 C17 N4 C N doub 1.32 N Y
7 C17 N3 C N sing 1.32 N Y
8 N4 C18 N C sing 1.33 N Y
9 N3 C7 N C doub 1.33 N Y
10 N C7 N C sing 1.38 N N
11 N C8 N C sing 1.47 N N
12 C18 N5 C N sing 1.37 N Y
13 C18 C6 C C doub 1.4 N Y
14 C7 C6 C C sing 1.4 N Y
15 N5 C4 N C sing 1.39 N Y
16 C6 C5 C C sing 1.47 N Y
17 C4 C3 C C doub 1.39 N Y
18 C4 C5 C C sing 1.4 N Y
19 C3 C C C sing 1.38 N Y
20 C5 C2 C C doub 1.39 N Y
21 C13 C14 C C sing 1.47 N N
22 N1 C11 N C sing 1.47 N N
23 CL C CL C sing 1.74 N N
24 C C1 C C doub 1.39 N Y
25 C2 C1 C C sing 1.38 N Y
26 C8 C9 C C sing 1.53 N N
27 C14 N2 C N trip 1.14 N N
28 C11 C10 C C sing 1.53 N N
29 C9 C10 C C sing 1.53 N N
30 C1 H1 C H sing 1.08 N N
31 C10 H2 C H sing 1.09 N N
32 C10 H3 C H sing 1.09 N N
33 C11 H4 C H sing 1.09 N N
34 C11 H5 C H sing 1.09 N N
35 C12 H6 C H sing 1.09 N N
36 C12 H7 C H sing 1.09 N N
37 C13 H8 C H sing 1.09 N N
38 C13 H9 C H sing 1.09 N N
39 C15 H10 C H sing 1.09 N N
40 C15 H11 C H sing 1.09 N N
41 C16 H12 C H sing 1.09 N N
42 C16 H13 C H sing 1.09 N N
43 C16 H14 C H sing 1.09 N N
44 C17 H15 C H sing 1.08 N N
45 C2 H16 C H sing 1.08 N N
46 C3 H17 C H sing 1.08 N N
47 C8 H18 C H sing 1.09 N N
48 C9 H19 C H sing 1.09 N N
49 C9 H20 C H sing 1.09 N N
50 N5 H22 N H sing 0.97 N N



SZW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SZW 7b6f Open in New Window Bound ligand 1 1