Chemical Components in the PDB

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PZ1 : Summary

Code

PZ1

One-letter code

X

Molecule name

(6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R)-6-({[(8aR)-1-(3-hydroxypropyl)-1,8a-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one
OpenEye OEToolkits 1.5.0 (6R)-6-[[1-(3-hydroxypropyl)-8aH-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one

Formula

C34 H41 N3 O6

Formal charge

0

Molecular weight

587.706 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5N(c2ccc(OCCCOCc1ccccc1OC)cc2)C(COC=4C=CC3=CC=CN(CCCO)C3C=4)CNC5
SMILES CACTVS 3.341 COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3=O)COC4=C[CH]5N(CCCO)C=CC=C5C=C4
SMILES OpenEye OEToolkits 1.5.0 COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COC4=CC5C(=CC=CN5CCCO)C=C4
Canonical SMILES CACTVS 3.341 COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=C[C@H]5N(CCCO)C=CC=C5C=C4
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=CC5C(=CC=CN5CCCO)C=C4

IUPAC InChI

InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,32,35,38H,5-6,17-20,22-25H2,1H3/t29-,32?/m1/s1

IUPAC InChI key

BSWXEYZBVSQHOV-UYEDPJPISA-N
PZ1

wwPDB Information

Atom count

84 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PZ1 : Atoms of Molecule

Total Number of Atoms: 84
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -9.519 -1.459 -2.629
2 O1 O O1 N N N 0 -8.367 -0.891 -2.003
3 C2 C C2 N Y N 0 -8.749 -0.497 -0.76
4 C3 C C3 N Y N 0 -7.831 0.092 0.096
5 C4 C C4 N N N 0 -6.408 0.303 -0.355
6 O2 O O2 N N N 0 -5.666 0.936 0.69
7 C5 C C5 N Y N 0 -10.058 -0.69 -0.342
8 C6 C C6 N Y N 0 -10.445 -0.289 0.922
9 C7 C C7 N Y N 0 -9.528 0.305 1.77
10 C8 C C8 N Y N 0 -8.224 0.498 1.357
11 C20 C C20 R N N 0 4.925 1.884 0.421
12 C21 C C21 N N N 0 6.139 1.801 -0.506
13 N2 N N2 N N N 0 6.586 3.163 -0.83
14 C22 C C22 N N N 0 5.59 3.722 -1.75
15 C23 C C23 N N N 0 4.213 3.616 -1.161
16 N3 N N3 N N N 0 3.919 2.769 -0.166
17 O5 O O5 N N N 0 3.335 4.33 -1.598
18 C24 C C24 N N N 0 4.329 0.487 0.606
19 O6 O O6 N N N 0 5.331 -0.394 1.117
20 C25 C C25 N Y N 0 1.578 2.264 -0.487
21 C26 C C26 N Y N 0 2.607 2.725 0.324
22 C27 C C27 N Y N 0 2.335 3.143 1.619
23 C28 C C28 N Y N 0 1.042 3.1 2.101
24 C29 C C29 N Y N 0 0.014 2.64 1.291
25 C30 C C30 N Y N 0 0.286 2.218 -0.002
26 O7 O O7 N N N 0 -1.259 2.598 1.766
27 C31 C C31 N N N 0 -2.054 1.967 0.761
28 C32 C C32 N N N 0 -3.481 1.783 1.281
29 C33 C C33 N N N 0 -4.333 1.108 0.204
30 C34 C C34 N N N 0 2.438 -1.428 -3.222
31 C9 C C9 N N N 0 5.511 -2.714 1.849
32 C10 C C10 N N N 0 4.989 -3.961 1.859
33 C11 C C11 N N N 0 3.702 -4.202 1.344
34 C12 C C12 R N N 0 2.741 -3.063 1.135
35 C13 C C13 N N N 0 3.454 -1.763 0.957
36 C14 C C14 N N N 0 4.736 -1.603 1.295
37 C15 C C15 N N N 0 3.308 -5.463 1.047
38 C16 C C16 N N N 0 2.055 -5.684 0.433
39 C17 C C17 N N N 0 1.357 -4.653 -0.088
40 N1 N N1 N N N 0 1.894 -3.377 -0.019
41 C18 C C18 N N N 0 1.626 -2.382 -1.06
42 C19 C C19 N N N 0 2.639 -2.544 -2.195
43 O3 O O3 N N N 0 3.305 -1.645 -4.337
44 H1C1 H 1H1C N N N 0 -9.868 -2.31 -2.044
45 H1C2 H 2H1C N N N 0 -10.308 -0.71 -2.687
46 H1C3 H 3H1C N N N 0 -9.259 -1.791 -3.635
47 H4C1 H 1H4C N N N 0 -5.955 -0.66 -0.591
48 H4C2 H 2H4C N N N 0 -6.398 0.936 -1.242
49 H5 H H5 N N N 0 -10.775 -1.153 -1.005
50 H6 H H6 N N N 0 -11.464 -0.438 1.247
51 H7 H H7 N N N 0 -9.833 0.618 2.758
52 H8 H H8 N N N 0 -7.51 0.962 2.021
53 H20 H H20 N N N 0 5.234 2.278 1.389
54 H211 H 1H21 N N N 0 6.944 1.262 -0.006
55 H212 H 2H21 N N N 0 5.863 1.28 -1.423
56 H2 H H2 N N N 0 7.445 3.07 -1.352
57 H221 H 1H22 N N N 0 5.824 4.769 -1.942
58 H222 H 2H22 N N N 0 5.62 3.171 -2.691
59 H241 H 1H24 N N N 0 3.497 0.538 1.308
60 H242 H 2H24 N N N 0 3.972 0.115 -0.354
61 H25 H H25 N N N 0 1.789 1.939 -1.495
62 H27 H H27 N N N 0 3.135 3.502 2.25
63 H28 H H28 N N N 0 0.831 3.426 3.109
64 H30 H H30 N N N 0 -0.514 1.859 -0.632
65 H311 H 1H31 N N N 0 -1.628 0.994 0.518
66 H312 H 2H31 N N N 0 -2.071 2.59 -0.133
67 H321 H 1H32 N N N 0 -3.908 2.756 1.524
68 H322 H 2H32 N N N 0 -3.465 1.16 2.175
69 H331 H 1H33 N N N 0 -3.907 0.134 -0.039
70 H332 H 2H33 N N N 0 -4.35 1.73 -0.69
71 H341 H 1H34 N N N 0 1.402 -1.429 -3.562
72 H342 H 2H34 N N N 0 2.669 -0.467 -2.764
73 H9 H H9 N N N 0 6.499 -2.54 2.25
74 H10 H H10 N N N 0 5.562 -4.774 2.28
75 H112 H 12H1 N N N 0 2.103 -2.987 2.016
76 H13 H H13 N N N 0 2.915 -0.924 0.542
77 H15 H H15 N N N 0 3.955 -6.299 1.269
78 H16 H H16 N N N 0 1.652 -6.684 0.381
79 H17 H H17 N N N 0 0.396 -4.82 -0.552
80 H181 H 1H18 N N N 0 0.618 -2.525 -1.449
81 H182 H 2H18 N N N 0 1.713 -1.381 -0.636
82 H191 H 1H19 N N N 0 3.65 -2.488 -1.791
83 H192 H 2H19 N N N 0 2.494 -3.512 -2.676
84 H3 H H3 N N N 0 3.206 -0.881 -4.921



PZ1 : Chemical Bonds

Total Number of Bonds: 88
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.43 N N
2 C1 H1C1 C H sing 1.09 N N
3 C1 H1C2 C H sing 1.09 N N
4 C1 H1C3 C H sing 1.09 N N
5 O1 C2 O C sing 1.36 N N
6 C2 C3 C C sing 1.39 N Y
7 C2 C5 C C doub 1.39 N Y
8 C3 C4 C C sing 1.51 N N
9 C3 C8 C C doub 1.38 N Y
10 C4 O2 C O sing 1.43 N N
11 C4 H4C1 C H sing 1.09 N N
12 C4 H4C2 C H sing 1.09 N N
13 O2 C33 O C sing 1.43 N N
14 C5 C6 C C sing 1.38 N Y
15 C5 H5 C H sing 1.08 N N
16 C6 C7 C C doub 1.38 N Y
17 C6 H6 C H sing 1.08 N N
18 C7 C8 C C sing 1.38 N Y
19 C7 H7 C H sing 1.08 N N
20 C8 H8 C H sing 1.08 N N
21 C20 C21 C C sing 1.53 N N
22 C20 N3 C N sing 1.46 N N
23 C20 C24 C C sing 1.53 N N
24 C20 H20 C H sing 1.09 N N
25 C21 N2 C N sing 1.47 N N
26 C21 H211 C H sing 1.09 N N
27 C21 H212 C H sing 1.09 N N
28 N2 C22 N C sing 1.47 N N
29 N2 H2 N H sing 1.01 N N
30 C22 C23 C C sing 1.5 N N
31 C22 H221 C H sing 1.09 N N
32 C22 H222 C H sing 1.09 N N
33 C23 N3 C N sing 1.34 N N
34 C23 O5 C O doub 1.21 N N
35 N3 C26 N C sing 1.4 N N
36 C24 O6 C O sing 1.43 N N
37 C24 H241 C H sing 1.09 N N
38 C24 H242 C H sing 1.09 N N
39 O6 C14 O C sing 1.36 N N
40 C25 C26 C C sing 1.39 N Y
41 C25 C30 C C doub 1.38 N Y
42 C25 H25 C H sing 1.08 N N
43 C26 C27 C C doub 1.39 N Y
44 C27 C28 C C sing 1.38 N Y
45 C27 H27 C H sing 1.08 N N
46 C28 C29 C C doub 1.39 N Y
47 C28 H28 C H sing 1.08 N N
48 C29 C30 C C sing 1.39 N Y
49 C29 O7 C O sing 1.36 N N
50 C30 H30 C H sing 1.08 N N
51 O7 C31 O C sing 1.43 N N
52 C31 C32 C C sing 1.53 N N
53 C31 H311 C H sing 1.09 N N
54 C31 H312 C H sing 1.09 N N
55 C32 C33 C C sing 1.53 N N
56 C32 H321 C H sing 1.09 N N
57 C32 H322 C H sing 1.09 N N
58 C33 H331 C H sing 1.09 N N
59 C33 H332 C H sing 1.09 N N
60 C34 C19 C C sing 1.53 N N
61 C34 O3 C O sing 1.43 N N
62 C34 H341 C H sing 1.09 N N
63 C34 H342 C H sing 1.09 N N
64 C9 C10 C C doub 1.35 N N
65 C9 C14 C C sing 1.46 N N
66 C9 H9 C H sing 1.08 N N
67 C10 C11 C C sing 1.41 N N
68 C10 H10 C H sing 1.08 N N
69 C11 C12 C C sing 1.5 N N
70 C11 C15 C C doub 1.35 N N
71 C12 C13 C C sing 1.49 N N
72 C12 N1 C N sing 1.47 N N
73 C12 H112 C H sing 1.09 N N
74 C13 C14 C C doub 1.34 N N
75 C13 H13 C H sing 1.08 N N
76 C15 C16 C C sing 1.41 N N
77 C15 H15 C H sing 1.08 N N
78 C16 C17 C C doub 1.35 N N
79 C16 H16 C H sing 1.08 N N
80 C17 N1 C N sing 1.39 N N
81 C17 H17 C H sing 1.08 N N
82 N1 C18 N C sing 1.46 N N
83 C18 C19 C C sing 1.53 N N
84 C18 H181 C H sing 1.09 N N
85 C18 H182 C H sing 1.09 N N
86 C19 H191 C H sing 1.09 N N
87 C19 H192 C H sing 1.09 N N
88 O3 H3 O H sing 0.97 N N



PZ1 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
PZ1 2bks Open in New Window Bound ligand 1 1
PZ1 2fs4 Open in New Window Bound ligand 1 1