Chemical Components in the PDB

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ZMI : Summary

Code

ZMI

One-letter code

X

Molecule name

~{N}'-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carbohydrazide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}'-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carbohydrazide

Formula

C11 H10 F N3 O2

Formal charge

0

Molecular weight

235.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(c1)C(=O)NNc2ccccc2F
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(no1)C(=O)NNc2ccccc2F
Canonical SMILES CACTVS 3.385 Cc1onc(c1)C(=O)NNc2ccccc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(no1)C(=O)NNc2ccccc2F

IUPAC InChI

InChI=1S/C11H10FN3O2/c1-7-6-10(15-17-7)11(16)14-13-9-5-3-2-4-8(9)12/h2-6,13H,1H3,(H,14,16)

IUPAC InChI key

VNJQNKZHKFEHID-UHFFFAOYSA-N
ZMI

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-28

Last modified at

2024-01-26

Status

Released

Obsoleted

Not Assigned



ZMI : Atoms of Molecule

Total Number of Atoms: 27
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 0.035 0.103 -0.002
2 C4 C C1 N N N 0 1.168 0.833 -0.002
3 C5 C C2 N Y N 0 -2.387 -0.013 -0.002
4 C6 C C3 N Y N 0 -2.321 -1.4 0.0
5 C7 C C4 N Y N 0 -3.485 -2.145 0.001
6 C8 C C5 N Y N 0 -4.714 -1.513 0.0
7 C10 C C6 N Y N 0 -3.625 0.621 0.002
8 N N N2 N Y N 0 2.708 -1.137 0.0
9 O O O1 N Y N 0 3.892 -1.383 0.002
10 C C C7 N N N 0 6.138 -0.185 0.003
11 C1 C C8 N Y N 0 4.633 -0.266 0.001
12 C2 C C9 N Y N 0 3.767 0.774 0.0
13 C3 C C10 N Y N 0 2.487 0.154 -0.001
14 C9 C C11 N Y N 0 -4.785 -0.131 -0.002
15 F F F1 N N N 0 -3.693 1.97 0.006
16 N2 N N3 N N N 0 -1.211 0.744 -0.003
17 O1 O O2 N N N 0 1.109 2.046 -0.004
18 H1 H H1 N N N 0 0.082 -0.866 -0.004
19 H2 H H2 N N N 0 -1.362 -1.895 0.0
20 H3 H H3 N N N 0 -3.434 -3.224 0.002
21 H4 H H4 N N N 0 -5.621 -2.098 0.001
22 H5 H H5 N N N 0 6.556 -1.191 0.004
23 H6 H H6 N N N 0 6.474 0.348 -0.887
24 H7 H H7 N N N 0 6.472 0.349 0.893
25 H8 H H8 N N N 0 3.996 1.83 -0.001
26 H9 H H9 N N N 0 -5.746 0.36 -0.004
27 H10 H H10 N N N 0 -1.258 1.713 -0.004



ZMI : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C7 C C doub 1.38 N Y
2 C8 C9 C C sing 1.38 N Y
3 C7 C6 C C sing 1.38 N Y
4 O N O N sing 1.21 N Y
5 O C1 O C sing 1.34 N Y
6 C9 C10 C C doub 1.38 N Y
7 N C3 N C doub 1.31 N Y
8 C6 C5 C C doub 1.39 N Y
9 C C1 C C sing 1.51 N N
10 C1 C2 C C doub 1.35 N Y
11 C10 C5 C C sing 1.39 N Y
12 C10 F C F sing 1.35 N N
13 C5 N2 C N sing 1.4 N N
14 N1 N2 N N sing 1.4 N N
15 N1 C4 N C sing 1.35 N N
16 C3 C2 C C sing 1.42 N Y
17 C3 C4 C C sing 1.48 N N
18 C4 O1 C O doub 1.21 N N
19 N1 H1 N H sing 0.97 N N
20 C6 H2 C H sing 1.08 N N
21 C7 H3 C H sing 1.08 N N
22 C8 H4 C H sing 1.08 N N
23 C H5 C H sing 1.09 N N
24 C H6 C H sing 1.09 N N
25 C H7 C H sing 1.09 N N
26 C2 H8 C H sing 1.08 N N
27 C9 H9 C H sing 1.08 N N
28 N2 H10 N H sing 0.97 N N



ZMI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZMI 8pl3 Open in New Window Bound ligand 3 1