Chemical Components in the PDB

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NUZ : Summary

Code

NUZ

One-letter code

X

Molecule name

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

Synonyms

nucleozin

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
OpenEye OEToolkits 1.9.2 [4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

Formula

C21 H19 Cl N4 O4

Formal charge

0

Molecular weight

426.853 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2ccccc2)C)CC4
SMILES CACTVS 3.385 Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3

IUPAC InChI key

OWXBJAPOSQSWAO-UHFFFAOYSA-N
NUZ

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



NUZ : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAI C C1 N Y N 0 6.232 0.694 -0.595
2 CAG C C2 N Y N 0 6.764 1.962 -0.475
3 CAF C C3 N Y N 0 5.938 3.037 -0.2
4 CAH C C4 N Y N 0 4.577 2.849 -0.044
5 CAJ C C5 N Y N 0 4.034 1.586 -0.163
6 CAW C C6 N Y N 0 4.861 0.498 -0.44
7 CAZ C C7 N Y N 0 4.284 -0.862 -0.567
8 NAR N N1 N Y N 0 4.672 -1.819 -1.372
9 CAU C C8 N Y N 0 3.045 -2.699 -0.325
10 OAS O O1 N Y N 0 4.005 -2.816 -1.246
11 CAA C C9 N N N 0 2.046 -3.754 0.073
12 CBA C C10 N Y N 0 3.151 -1.433 0.192
13 CAT C C11 N N N 0 2.333 -0.796 1.237
14 OAB O O2 N N N 0 2.658 -0.889 2.405
15 NBB N N2 N N N 0 1.223 -0.109 0.9
16 CAO C C12 N N N 0 0.808 0.011 -0.506
17 CAQ C C13 N N N 0 -0.665 -0.399 -0.615
18 CAN C C14 N N N 0 0.391 0.534 1.928
19 CAP C C15 N N N 0 -1.064 0.103 1.718
20 NBC N N3 N N N 0 -1.46 0.388 0.336
21 CAY C C16 N Y N 0 -2.827 0.161 0.154
22 CAV C C17 N Y N 0 -3.671 1.217 -0.172
23 CAM C C18 N Y N 0 -5.022 0.989 -0.352
24 CL1 CL CL1 N N N 0 -3.027 2.82 -0.352
25 CAL C C19 N Y N 0 -3.345 -1.12 0.291
26 CAK C C20 N Y N 0 -4.697 -1.34 0.11
27 CAX C C21 N Y N 0 -5.534 -0.287 -0.209
28 NBD N N4 N N N 1 -6.982 -0.527 -0.402
29 OAD O O3 N N N -1 -7.72 0.399 -0.688
30 OAC O O4 N N N 0 -7.435 -1.651 -0.276
31 H1 H H1 N N N 0 6.877 -0.144 -0.814
32 H2 H H2 N N N 0 7.826 2.115 -0.596
33 H3 H H3 N N N 0 6.359 4.028 -0.106
34 H4 H H4 N N N 0 3.937 3.692 0.171
35 H5 H H5 N N N 0 2.971 1.44 -0.041
36 H6 H H6 N N N 0 2.218 -4.657 -0.512
37 H7 H H7 N N N 0 2.16 -3.981 1.133
38 H8 H H8 N N N 0 1.036 -3.387 -0.113
39 H9 H H9 N N N 0 0.927 1.043 -0.836
40 H10 H H10 N N N 0 1.418 -0.647 -1.125
41 H11 H H11 N N N 0 -1.02 -0.211 -1.629
42 H12 H H12 N N N 0 -0.765 -1.459 -0.385
43 H13 H H13 N N N 0 0.726 0.222 2.918
44 H14 H H14 N N N 0 0.469 1.617 1.837
45 H15 H H15 N N N 0 -1.158 -0.966 1.911
46 H16 H H16 N N N 0 -1.709 0.655 2.401
47 H17 H H17 N N N 0 -5.678 1.809 -0.605
48 H18 H H18 N N N 0 -2.692 -1.943 0.539
49 H19 H H19 N N N 0 -5.1 -2.336 0.217



NUZ : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAU C C sing 1.51 N N
2 OAS CAU O C sing 1.34 N Y
3 OAS NAR O N sing 1.21 N Y
4 CAU CBA C C doub 1.37 N Y
5 NAR CAZ N C doub 1.31 N Y
6 CBA CAZ C C sing 1.48 N Y
7 CBA CAT C C sing 1.47 N N
8 OAB CAT O C doub 1.22 N N
9 CAZ CAW C C sing 1.48 N N
10 CAI CAW C C doub 1.39 N Y
11 CAI CAG C C sing 1.38 N Y
12 CAT NBB C N sing 1.35 N N
13 CAW CAJ C C sing 1.39 N Y
14 CAG CAF C C doub 1.38 N Y
15 NBB CAN N C sing 1.47 N N
16 NBB CAO N C sing 1.47 N N
17 CAN CAP C C sing 1.53 N N
18 CAJ CAH C C doub 1.38 N Y
19 CAF CAH C C sing 1.38 N Y
20 CAO CAQ C C sing 1.53 N N
21 CAP NBC C N sing 1.47 N N
22 CAQ NBC C N sing 1.47 N N
23 NBC CAY N C sing 1.4 N N
24 CL1 CAV CL C sing 1.74 N N
25 CAY CAV C C doub 1.39 N Y
26 CAY CAL C C sing 1.39 N Y
27 CAV CAM C C sing 1.38 N Y
28 CAL CAK C C doub 1.38 N Y
29 CAM CAX C C doub 1.38 N Y
30 CAK CAX C C sing 1.38 N Y
31 CAX NBD C N sing 1.48 N N
32 NBD OAD N O sing 1.22 N N
33 NBD OAC N O doub 1.22 N N
34 CAI H1 C H sing 1.08 N N
35 CAG H2 C H sing 1.08 N N
36 CAF H3 C H sing 1.08 N N
37 CAH H4 C H sing 1.08 N N
38 CAJ H5 C H sing 1.08 N N
39 CAA H6 C H sing 1.09 N N
40 CAA H7 C H sing 1.09 N N
41 CAA H8 C H sing 1.09 N N
42 CAO H9 C H sing 1.09 N N
43 CAO H10 C H sing 1.09 N N
44 CAQ H11 C H sing 1.09 N N
45 CAQ H12 C H sing 1.09 N N
46 CAN H13 C H sing 1.09 N N
47 CAN H14 C H sing 1.09 N N
48 CAP H15 C H sing 1.09 N N
49 CAP H16 C H sing 1.09 N N
50 CAM H17 C H sing 1.08 N N
51 CAL H18 C H sing 1.08 N N
52 CAK H19 C H sing 1.08 N N



NUZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NUZ 5b7b Open in New Window Bound ligand 2 1