Chemical Components in the PDB

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MJX : Summary

Code

MJX

One-letter code

X

Molecule name

{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
OpenEye OEToolkits 2.0.7 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]ethanoic acid

Formula

C18 H27 N5 O2

Formal charge

0

Molecular weight

345.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1
SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N

IUPAC InChI

InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)

IUPAC InChI key

QGEGSJUSWLLZLH-UHFFFAOYSA-N
MJX

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-16

Last modified at

2022-08-12

Status

Released

Obsoleted

Not Assigned



MJX : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -4.93 -0.157 0.482
2 C7 C C1 N N N 0 -6.848 1.121 -0.288
3 O1 O O1 N N N 0 -8.158 1.366 -0.45
4 C8 C C2 N N N 0 -0.179 -1.401 -1.043
5 C9 C C3 N N N 0 1.339 -1.324 -0.863
6 C17 C C4 N Y N 0 3.913 -0.921 -0.599
7 C18 C C5 N N N 0 7.3 0.538 0.1
8 N2 N N2 N N N 0 -0.837 -1.145 0.246
9 N3 N N3 N N N 0 1.701 0.002 -0.345
10 O2 O O2 N N N 0 -6.03 1.897 -0.722
11 C10 C C6 N N N 0 1.044 0.259 0.945
12 C11 C C7 N N N 0 -0.474 0.182 0.764
13 C12 C C8 N Y N 0 3.083 0.135 -0.235
14 C13 C C9 N Y N 0 3.632 1.322 0.239
15 C14 C C10 N Y N 0 4.998 1.456 0.348
16 C3 C C11 N N N 0 -4.366 -0.308 -0.865
17 C4 C C12 N N N 0 -4.456 -1.219 1.378
18 C5 C C13 N N N 0 -2.934 -1.134 1.513
19 C6 C C14 N N N 0 -6.398 -0.121 0.437
20 C1 C C15 N N N 0 -2.295 -1.284 0.13
21 C2 C C16 N N N 0 -2.841 -0.195 -0.797
22 C16 C C17 N Y N 0 5.28 -0.793 -0.492
23 C15 C C18 N Y N 0 5.833 0.398 -0.017
24 N4 N N4 N N N 0 7.815 1.65 0.544
25 N5 N N5 N N N 0 8.123 -0.507 -0.261
26 H2 H H2 N N N 0 -8.398 2.175 -0.922
27 H3 H H3 N N N 0 -0.498 -0.652 -1.769
28 H4 H H4 N N N 0 -0.453 -2.394 -1.4
29 H5 H H5 N N N 0 1.66 -2.09 -0.158
30 H6 H H6 N N N 0 1.827 -1.486 -1.824
31 H7 H H7 N N N 0 3.484 -1.844 -0.962
32 H9 H H9 N N N 0 1.362 -0.49 1.67
33 H10 H H10 N N N 0 1.318 1.251 1.301
34 H11 H H11 N N N 0 -0.796 0.948 0.059
35 H12 H H12 N N N 0 -0.963 0.343 1.725
36 H13 H H13 N N N 0 2.985 2.141 0.52
37 H14 H H14 N N N 0 5.423 2.378 0.715
38 H15 H H15 N N N 0 -4.64 -1.283 -1.267
39 H16 H H16 N N N 0 -4.759 0.475 -1.514
40 H17 H H17 N N N 0 -4.915 -1.098 2.359
41 H18 H H18 N N N 0 -4.73 -2.191 0.966
42 H19 H H19 N N N 0 -2.66 -0.168 1.938
43 H20 H H20 N N N 0 -2.582 -1.932 2.167
44 H21 H H21 N N N 0 -6.767 -1.002 -0.088
45 H22 H H22 N N N 0 -6.792 -0.112 1.453
46 H23 H H23 N N N 0 -2.535 -2.266 -0.278
47 H24 H H24 N N N 0 -2.421 -0.323 -1.795
48 H25 H H25 N N N 0 -2.566 0.785 -0.409
49 H26 H H26 N N N 0 5.923 -1.614 -0.772
50 H27 H H27 N N N 0 8.778 1.742 0.62
51 H28 H H28 N N N 0 7.74 -1.334 -0.591
52 H29 H H29 N N N 0 9.086 -0.415 -0.184



MJX : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C7 O C doub 1.21 N N
2 C7 O1 C O sing 1.34 N N
3 C7 C6 C C sing 1.51 N N
4 C3 C2 C C sing 1.53 N N
5 C3 N1 C N sing 1.47 N N
6 C6 N1 C N sing 1.47 N N
7 C2 C1 C C sing 1.53 N N
8 N1 C4 N C sing 1.47 N N
9 C11 C10 C C sing 1.53 N N
10 C11 N2 C N sing 1.47 N N
11 C1 N2 C N sing 1.47 N N
12 C1 C5 C C sing 1.53 N N
13 C4 C5 C C sing 1.53 N N
14 C10 N3 C N sing 1.47 N N
15 N2 C8 N C sing 1.47 N N
16 N3 C12 N C sing 1.39 N N
17 N3 C9 N C sing 1.47 N N
18 C8 C9 C C sing 1.53 N N
19 C12 C13 C C doub 1.39 N Y
20 C12 C17 C C sing 1.39 N Y
21 C13 C14 C C sing 1.38 N Y
22 N4 C18 N C doub 1.3 N N
23 C17 C16 C C doub 1.38 N Y
24 C14 C15 C C doub 1.4 N Y
25 C16 C15 C C sing 1.4 N Y
26 C15 C18 C C sing 1.48 N N
27 C18 N5 C N sing 1.38 N N
28 O1 H2 O H sing 0.97 N N
29 C8 H3 C H sing 1.09 N N
30 C8 H4 C H sing 1.09 N N
31 C9 H5 C H sing 1.09 N N
32 C9 H6 C H sing 1.09 N N
33 C17 H7 C H sing 1.08 N N
34 C10 H9 C H sing 1.09 N N
35 C10 H10 C H sing 1.09 N N
36 C11 H11 C H sing 1.09 N N
37 C11 H12 C H sing 1.09 N N
38 C13 H13 C H sing 1.08 N N
39 C14 H14 C H sing 1.08 N N
40 C3 H15 C H sing 1.09 N N
41 C3 H16 C H sing 1.09 N N
42 C4 H17 C H sing 1.09 N N
43 C4 H18 C H sing 1.09 N N
44 C5 H19 C H sing 1.09 N N
45 C5 H20 C H sing 1.09 N N
46 C6 H21 C H sing 1.09 N N
47 C6 H22 C H sing 1.09 N N
48 C1 H23 C H sing 1.09 N N
49 C2 H24 C H sing 1.09 N N
50 C2 H25 C H sing 1.09 N N
51 C16 H26 C H sing 1.08 N N
52 N4 H27 N H sing 0.97 N N
53 N5 H28 N H sing 0.97 N N
54 N5 H29 N H sing 0.97 N N



MJX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MJX 7ubr Open in New Window Bound ligand 2 1