Chemical Components in the PDB

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8W0 : Summary

Code

8W0

One-letter code

X

Molecule name

propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate

Formula

C24 H32 N4 O3

Formal charge

0

Molecular weight

424.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOC(=O)N1CCN([CH](C)C1)C(=O)c2ccc3cc4CC[CH](CN)Cc4nc3c2
SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN(C(C1)C)C(=O)c2ccc3cc4c(nc3c2)CC(CC4)CN
Canonical SMILES CACTVS 3.385 CCCOC(=O)N1CCN([C@@H](C)C1)C(=O)c2ccc3cc4CC[C@@H](CN)Cc4nc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN([C@H](C1)C)C(=O)c2ccc3cc4c(nc3c2)C[C@@H](CC4)CN

IUPAC InChI

InChI=1S/C24H32N4O3/c1-3-10-31-24(30)27-8-9-28(16(2)15-27)23(29)20-7-6-19-12-18-5-4-17(14-25)11-21(18)26-22(19)13-20/h6-7,12-13,16-17H,3-5,8-11,14-15,25H2,1-2H3/t16-,17+/m0/s1

IUPAC InChI key

SKXOWPNKAZGYJW-DLBZAZTESA-N
8W0

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-12

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



8W0 : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N Y N 0 -2.582 0.371 -0.232
2 CAB C C2 N Y N 0 -2.404 -0.791 -1.023
3 CAC C C3 N Y N 0 -1.17 -1.028 -1.654
4 CAD C C4 N Y N 0 -0.151 -0.144 -1.505
5 CAE C C5 N Y N 0 -0.312 1.014 -0.724
6 CAF C C6 N Y N 0 -1.513 1.272 -0.087
7 CAH C C7 N Y N 0 -4.771 -0.242 0.243
8 CAI C C8 N Y N 0 -4.66 -1.398 -0.52
9 CAJ C C9 N Y N 0 -3.48 -1.685 -1.158
10 CAK C C10 N N N 0 -6.041 0.117 0.973
11 CAL C C11 R N N 0 -7.226 -0.658 0.402
12 CAM C C12 N N N 0 -6.863 -2.147 0.372
13 CAN C C13 N N N 0 -5.796 -2.372 -0.691
14 CAO C C14 N N N 0 -8.455 -0.446 1.289
15 CAR C C15 N N N 0 0.813 1.962 -0.578
16 CAU C C16 N N N 0 2.362 0.073 -0.733
17 CAV C C17 N N N 0 3.217 -0.391 0.453
18 CAX C C18 N N N 0 4.064 1.972 0.768
19 CAY C C19 S N N 0 3.209 2.436 -0.418
20 CAZ C C20 N N N 0 2.679 3.846 -0.148
21 CBA C C21 N N N 0 5.613 0.083 0.613
22 CBD C C22 N N N 0 7.247 -1.652 0.481
23 CBE C C23 N N N 0 7.324 -3.17 0.305
24 CBF C C24 N N N 0 8.789 -3.611 0.318
25 NAG N N1 N Y N 0 -3.754 0.59 0.365
26 NAP N N2 N N N 0 -8.857 0.966 1.24
27 NAS N N3 N N N 0 2.082 1.507 -0.576
28 NAW N N4 N N N 0 4.345 0.538 0.611
29 OAT O O1 N N N 0 0.594 3.152 -0.46
30 OBB O O2 N N N 0 6.537 0.86 0.746
31 OBC O O3 N N N 0 5.857 -1.234 0.469
32 H1 H H1 N N N 0 -1.033 -1.914 -2.256
33 H2 H H2 N N N 0 0.795 -0.332 -1.992
34 H3 H H3 N N N 0 -1.63 2.162 0.514
35 H4 H H4 N N N 0 -3.379 -2.58 -1.753
36 H5 H H5 N N N 0 -5.929 -0.125 2.03
37 H6 H H6 N N N 0 -6.227 1.186 0.868
38 H7 H H7 N N N 0 -7.439 -0.31 -0.608
39 H8 H H8 N N N 0 -6.467 -2.448 1.342
40 H9 H H9 N N N 0 -7.749 -2.737 0.139
41 H10 H H10 N N N 0 -6.235 -2.222 -1.677
42 H11 H H11 N N N 0 -5.423 -3.393 -0.615
43 H12 H H12 N N N 0 -9.274 -1.07 0.93
44 H13 H H13 N N N 0 -8.213 -0.72 2.316
45 H14 H H14 N N N 0 2.905 -0.094 -1.663
46 H15 H H15 N N N 0 1.426 -0.486 -0.75
47 H16 H H16 N N N 0 2.614 -0.393 1.36
48 H17 H H17 N N N 0 3.592 -1.397 0.262
49 H18 H H18 N N N 0 5.001 2.528 0.784
50 H19 H H19 N N N 0 3.524 2.139 1.7
51 H20 H H20 N N N 0 3.813 2.438 -1.326
52 H21 H H21 N N N 0 2.008 3.823 0.711
53 H22 H H22 N N N 0 3.514 4.514 0.062
54 H23 H H23 N N N 0 2.137 4.204 -1.023
55 H24 H H24 N N N 0 7.702 -1.373 1.431
56 H25 H H25 N N N 0 7.78 -1.165 -0.335
57 H26 H H26 N N N 0 6.791 -3.658 1.122
58 H27 H H27 N N N 0 6.869 -3.45 -0.645
59 H28 H H28 N N N 0 9.322 -3.124 -0.498
60 H29 H H29 N N N 0 9.245 -3.332 1.268
61 H30 H H30 N N N 0 8.844 -4.693 0.193
62 H31 H H31 N N N 0 -9.024 1.261 0.289
63 H32 H H32 N N N 0 -9.667 1.131 1.818



8W0 : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAN CAM C C sing 1.52 N N
2 CAN CAI C C sing 1.51 N N
3 CAJ CAI C C doub 1.37 N Y
4 CAJ CAB C C sing 1.41 N Y
5 CAC CAB C C sing 1.41 N Y
6 CAC CAD C C doub 1.36 N Y
7 CAM CAL C C sing 1.53 N N
8 CAI CAH C C sing 1.39 N Y
9 CAB CAA C C doub 1.42 N Y
10 CAD CAE C C sing 1.41 N Y
11 CAZ CAY C C sing 1.53 N N
12 NAP CAO N C sing 1.47 N N
13 CAL CAO C C sing 1.53 N N
14 CAL CAK C C sing 1.53 N N
15 CAH CAK C C sing 1.51 N N
16 CAH NAG C N doub 1.32 N Y
17 CAA NAG C N sing 1.33 N Y
18 CAA CAF C C sing 1.41 N Y
19 CAE CAF C C doub 1.38 N Y
20 CAE CAR C C sing 1.48 N N
21 CAY NAS C N sing 1.47 N N
22 CAY CAX C C sing 1.53 N N
23 CBF CBE C C sing 1.53 N N
24 CBE CBD C C sing 1.53 N N
25 CAR NAS C N sing 1.35 N N
26 CAR OAT C O doub 1.22 N N
27 NAS CAU N C sing 1.47 N N
28 CAX NAW C N sing 1.47 N N
29 OBB CBA O C doub 1.21 N N
30 CBD OBC C O sing 1.45 N N
31 CBA NAW C N sing 1.35 N N
32 CBA OBC C O sing 1.35 N N
33 NAW CAV N C sing 1.47 N N
34 CAU CAV C C sing 1.53 N N
35 CAC H1 C H sing 1.08 N N
36 CAD H2 C H sing 1.08 N N
37 CAF H3 C H sing 1.08 N N
38 CAJ H4 C H sing 1.08 N N
39 CAK H5 C H sing 1.09 N N
40 CAK H6 C H sing 1.09 N N
41 CAL H7 C H sing 1.09 N N
42 CAM H8 C H sing 1.09 N N
43 CAM H9 C H sing 1.09 N N
44 CAN H10 C H sing 1.09 N N
45 CAN H11 C H sing 1.09 N N
46 CAO H12 C H sing 1.09 N N
47 CAO H13 C H sing 1.09 N N
48 CAU H14 C H sing 1.09 N N
49 CAU H15 C H sing 1.09 N N
50 CAV H16 C H sing 1.09 N N
51 CAV H17 C H sing 1.09 N N
52 CAX H18 C H sing 1.09 N N
53 CAX H19 C H sing 1.09 N N
54 CAY H20 C H sing 1.09 N N
55 CAZ H21 C H sing 1.09 N N
56 CAZ H22 C H sing 1.09 N N
57 CAZ H23 C H sing 1.09 N N
58 CBD H24 C H sing 1.09 N N
59 CBD H25 C H sing 1.09 N N
60 CBE H26 C H sing 1.09 N N
61 CBE H27 C H sing 1.09 N N
62 CBF H28 C H sing 1.09 N N
63 CBF H29 C H sing 1.09 N N
64 CBF H30 C H sing 1.09 N N
65 NAP H31 N H sing 1.01 N N
66 NAP H32 N H sing 1.01 N N



8W0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8W0 5yjo Open in New Window Bound ligand 1 1