Chemical Components in the PDB

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Y0J : Summary

Code

Y0J

One-letter code

X

Molecule name

N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(1,3-benzoxazol-2-yl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide

Formula

C17 H16 N4 O4

Formal charge

0

Molecular weight

340.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cccc1)oc2NC(N4CCN(C(=O)c3ccco3)CC4)=O
SMILES CACTVS 3.385 O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3)C(=O)c4ccco4
Canonical SMILES CACTVS 3.385 O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3)C(=O)c4ccco4

IUPAC InChI

InChI=1S/C17H16N4O4/c22-15(14-6-3-11-24-14)20-7-9-21(10-8-20)17(23)19-16-18-12-4-1-2-5-13(12)25-16/h1-6,11H,7-10H2,(H,18,19,23)

IUPAC InChI key

HEPZUVCMUSWIQM-UHFFFAOYSA-N
Y0J

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-25

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned



Y0J : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -4.017 -1.336 -0.071
2 N3 N N2 N N N 0 2.969 -0.698 -0.304
3 C4 C C1 N Y N 0 -7.478 -0.062 -0.585
4 C5 C C2 N Y N 0 -7.166 1.278 -0.414
5 C6 C C3 N Y N 0 -5.867 1.665 -0.148
6 C7 C C4 N Y N 0 -4.869 0.71 -0.049
7 C8 C C5 N N N 0 1.502 0.862 0.865
8 C10 C C6 N N N 0 4.276 -1.014 -0.214
9 C13 C C7 N Y N 0 7.216 1.15 -0.143
10 C15 C C8 N N N 0 1.953 -1.75 -0.444
11 N N N3 N N N 0 -1.732 -0.827 0.384
12 C C C9 N N N 0 -0.819 0.134 0.63
13 O O O1 N N N 0 -1.175 1.288 0.771
14 C1 C C10 N Y N 0 -3.055 -0.486 0.175
15 C11 C C11 N Y N 0 5.29 0.045 -0.241
16 C12 C C12 N Y N 0 6.628 -0.119 -0.018
17 C14 C C13 N Y N 0 6.224 2.021 -0.432
18 C16 C C14 N N N 0 0.922 -1.588 0.679
19 C2 C C15 N Y N 0 -5.181 -0.647 -0.221
20 C3 C C16 N Y N 0 -6.497 -1.024 -0.49
21 C9 C C17 N N N 0 2.534 0.705 -0.258
22 N2 N N4 N N N 0 0.487 -0.185 0.72
23 O1 O O2 N Y N 0 -3.539 0.768 0.195
24 O2 O O3 N N N 0 4.615 -2.178 -0.109
25 O3 O O4 N Y N 0 5.067 1.351 -0.496
26 H2 H H1 N N N 0 -8.498 -0.352 -0.793
27 H3 H H2 N N N 0 -7.943 2.024 -0.49
28 H4 H H3 N N N 0 -5.631 2.711 -0.017
29 H5 H H4 N N N 0 1.995 0.762 1.832
30 H6 H H5 N N N 0 1.03 1.842 0.794
31 H10 H H6 N N N 0 8.263 1.386 -0.025
32 H12 H H7 N N N 0 1.459 -1.655 -1.411
33 H13 H H8 N N N 0 2.427 -2.729 -0.371
34 H H H9 N N N 0 -1.46 -1.758 0.353
35 H9 H H10 N N N 0 7.135 -1.045 0.209
36 H11 H H11 N N N 0 6.346 3.083 -0.587
37 H14 H H12 N N N 0 0.064 -2.231 0.484
38 H15 H H13 N N N 0 1.374 -1.862 1.633
39 H1 H H14 N N N 0 -6.746 -2.067 -0.624
40 H7 H H15 N N N 0 3.392 1.347 -0.058
41 H8 H H16 N N N 0 2.083 0.981 -1.211



Y0J : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.22 N N
2 N C N C sing 1.35 N N
3 C1 N C N sing 1.38 N N
4 C1 N1 C N doub 1.31 N Y
5 N1 C2 N C sing 1.36 N Y
6 C2 C3 C C doub 1.4 N Y
7 C3 C4 C C sing 1.38 N Y
8 C4 C5 C C doub 1.39 N Y
9 C5 C6 C C sing 1.38 N Y
10 C6 C7 C C doub 1.38 N Y
11 C2 C7 C C sing 1.4 N Y
12 C7 O1 C O sing 1.35 N Y
13 O1 C1 O C sing 1.34 N Y
14 C N2 C N sing 1.35 N N
15 N2 C8 N C sing 1.47 N N
16 C8 C9 C C sing 1.53 N N
17 C9 N3 C N sing 1.47 N N
18 N3 C10 N C sing 1.35 N N
19 C10 O2 C O doub 1.22 N N
20 C11 C10 C C sing 1.47 N N
21 C11 C12 C C doub 1.37 N Y
22 C12 C13 C C sing 1.4 N Y
23 C13 C14 C C doub 1.35 N Y
24 C14 O3 C O sing 1.34 N Y
25 O3 C11 O C sing 1.35 N Y
26 C15 N3 C N sing 1.47 N N
27 C16 C15 C C sing 1.53 N N
28 N2 C16 N C sing 1.47 N N
29 C4 H2 C H sing 1.08 N N
30 C5 H3 C H sing 1.08 N N
31 C6 H4 C H sing 1.08 N N
32 C8 H5 C H sing 1.09 N N
33 C8 H6 C H sing 1.09 N N
34 C13 H10 C H sing 1.08 N N
35 C15 H12 C H sing 1.09 N N
36 C15 H13 C H sing 1.09 N N
37 N H N H sing 0.97 N N
38 C12 H9 C H sing 1.08 N N
39 C14 H11 C H sing 1.08 N N
40 C16 H14 C H sing 1.09 N N
41 C16 H15 C H sing 1.09 N N
42 C3 H1 C H sing 1.08 N N
43 C9 H7 C H sing 1.09 N N
44 C9 H8 C H sing 1.09 N N



Y0J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Y0J 5s8t Open in New Window Bound ligand 1 1