Chemical Components in the PDB

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ZJI : Summary

Code

ZJI

One-letter code

X

Molecule name

N-cyclopropyl-4-(furan-2-carbonyl)piperazine-1-carboxamide

Systematic names

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

Formula

C13 H17 N3 O3

Formal charge

0

Molecular weight

263.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)C(=O)NC1CC1)c1ccco1
SMILES CACTVS 3.385 O=C(NC1CC1)N2CCN(CC2)C(=O)c3occc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NC3CC3
Canonical SMILES CACTVS 3.385 O=C(NC1CC1)N2CCN(CC2)C(=O)c3occc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NC3CC3

IUPAC InChI

InChI=1S/C13H17N3O3/c17-12(11-2-1-9-19-11)15-5-7-16(8-6-15)13(18)14-10-3-4-10/h1-2,9-10H,3-8H2,(H,14,18)

IUPAC InChI key

XDMLFKCHHBCVAB-UHFFFAOYSA-N
ZJI

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-14

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned



ZJI : Atoms of Molecule

Total Number of Atoms: 36
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 -3.595 -0.138 -0.124
2 N3 N N2 N N N 0 1.165 -0.66 0.306
3 C4 C C1 N N N 0 -6.117 -0.131 -0.566
4 C5 C C2 N N N 0 -1.066 -1.208 -0.517
5 C6 C C3 N N N 0 0.037 -1.586 0.48
6 C7 C C4 N N N 0 0.916 0.785 0.407
7 C8 C C5 N N N 0 -0.182 1.165 -0.595
8 C10 C C6 N Y N 0 3.545 -0.205 0.043
9 C13 C C7 N Y N 0 4.742 1.622 0.251
10 C1 C C8 N N N 0 -2.549 0.711 -0.182
11 C11 C C9 N Y N 0 4.823 -0.517 -0.325
12 C12 C C10 N Y N 0 5.58 0.658 -0.189
13 C2 C C11 N N N 0 -4.92 0.358 0.253
14 C3 C C12 N N N 0 -5.904 -0.646 0.859
15 C9 C C13 N N N 0 2.405 -1.127 0.065
16 N2 N N3 N N N 0 -1.311 0.239 -0.427
17 O1 O O1 N N N 0 -2.723 1.902 -0.014
18 O2 O O2 N N N 0 2.58 -2.315 -0.135
19 O3 O O3 N Y N 0 3.517 1.098 0.39
20 H1 H H1 N N N 0 -3.47 -1.076 -0.336
21 H6 H H2 N N N 0 -6.934 0.571 -0.73
22 H5 H H3 N N N 0 -5.917 -0.821 -1.385
23 H7 H H4 N N N 0 -0.744 -1.454 -1.529
24 H8 H H5 N N N 0 -1.978 -1.755 -0.279
25 H10 H H6 N N N 0 0.369 -2.606 0.288
26 H9 H H7 N N N 0 -0.347 -1.508 1.497
27 H11 H H8 N N N 0 0.591 1.031 1.417
28 H12 H H9 N N N 0 1.83 1.331 0.171
29 H14 H H10 N N N 0 -0.514 2.185 -0.404
30 H13 H H11 N N N 0 0.207 1.09 -1.61
31 H17 H H12 N N N 0 5.015 2.646 0.458
32 H15 H H13 N N N 0 5.181 -1.48 -0.657
33 H16 H H14 N N N 0 6.634 0.769 -0.397
34 H2 H H15 N N N 0 -4.951 1.381 0.628
35 H4 H H16 N N N 0 -6.582 -0.283 1.632
36 H3 H H17 N N N 0 -5.565 -1.675 0.977



ZJI : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C doub 1.22 N N
2 C1 N1 C N sing 1.35 N N
3 N1 C2 N C sing 1.46 N N
4 C2 C3 C C sing 1.53 N N
5 C3 C4 C C sing 1.53 N N
6 C1 N2 C N sing 1.35 N N
7 N2 C5 N C sing 1.47 N N
8 C5 C6 C C sing 1.53 N N
9 C6 N3 C N sing 1.47 N N
10 N3 C7 N C sing 1.47 N N
11 C7 C8 C C sing 1.53 N N
12 N3 C9 N C sing 1.35 N N
13 C9 O2 C O doub 1.22 N N
14 C9 C10 C C sing 1.47 N N
15 C10 C11 C C doub 1.37 N Y
16 C11 C12 C C sing 1.4 N Y
17 C12 C13 C C doub 1.35 N Y
18 C13 O3 C O sing 1.34 N Y
19 C2 C4 C C sing 1.53 N N
20 N2 C8 N C sing 1.47 N N
21 C10 O3 C O sing 1.35 N Y
22 N1 H1 N H sing 0.97 N N
23 C4 H6 C H sing 1.09 N N
24 C4 H5 C H sing 1.09 N N
25 C5 H7 C H sing 1.09 N N
26 C5 H8 C H sing 1.09 N N
27 C6 H10 C H sing 1.09 N N
28 C6 H9 C H sing 1.09 N N
29 C7 H11 C H sing 1.09 N N
30 C7 H12 C H sing 1.09 N N
31 C8 H14 C H sing 1.09 N N
32 C8 H13 C H sing 1.09 N N
33 C13 H17 C H sing 1.08 N N
34 C11 H15 C H sing 1.08 N N
35 C12 H16 C H sing 1.08 N N
36 C2 H2 C H sing 1.09 N N
37 C3 H4 C H sing 1.09 N N
38 C3 H3 C H sing 1.09 N N



ZJI : Used in PDB Entries

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