Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

C3Z : Summary

Code

C3Z

One-letter code

X

Molecule name

3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol

Formula

C23 H18 N4 O

Formal charge

0

Molecular weight

366.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2c3cc(c(cc3n[nH]2)O)c4ccnn4c5ccccc5
Canonical SMILES CACTVS 3.385 Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2c3cc(c(cc3n[nH]2)O)c4ccnn4c5ccccc5

IUPAC InChI

InChI=1S/C23H18N4O/c28-23-15-21-18(20(25-26-21)13-16-7-3-1-4-8-16)14-19(23)22-11-12-24-27(22)17-9-5-2-6-10-17/h1-12,14-15,28H,13H2,(H,25,26)

IUPAC InChI key

XBGRZWVCOXMUCW-UHFFFAOYSA-N
C3Z

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-11

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned



C3Z : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.504 1.919 1.449
2 C2 C C2 N Y N 0 1.195 0.768 1.252
3 C3 C C3 N Y N 0 0.715 -0.245 0.392
4 C12 C C7 N Y N 0 4.049 1.69 -1.372
5 C7 C C4 N Y N 0 2.123 -3.624 0.102
6 C10 C C5 N Y N 0 3.674 -0.467 -0.395
7 C11 C C6 N Y N 0 3.213 0.619 -1.127
8 C13 C C8 N Y N 0 5.345 1.681 -0.89
9 C14 C C9 N Y N 0 5.808 0.601 -0.161
10 C15 C C10 N Y N 0 4.976 -0.472 0.088
11 C19 C C11 N Y N 0 -2.438 1.538 -0.614
12 C22 C C12 N N N 0 -3.334 0.81 -1.583
13 C24 C C13 N Y N 0 -5.47 0.318 -0.376
14 C27 C C14 N Y N 0 -6.304 -0.542 0.316
15 C4 C C15 N Y N 0 -0.479 -0.103 -0.283
16 C5 C C16 N Y N 0 1.508 -1.48 0.211
17 C6 C C17 N Y N 0 1.058 -2.762 0.365
18 N8 N N1 N Y N 0 3.177 -2.907 -0.199
19 N9 N N2 N Y N 0 2.826 -1.552 -0.14
20 O16 O O1 N N N 0 2.377 0.585 1.896
21 C17 C C18 N Y N 0 -0.726 2.124 0.786
22 C18 C C19 N Y N 0 -1.235 1.074 -0.112
23 N20 N N3 N Y N 0 -2.662 2.75 -0.09
24 N21 N N4 N Y N 0 -1.614 3.102 0.768
25 C23 C C20 N Y N 0 -4.24 -0.125 -0.824
26 C25 C C21 N Y N 0 -5.904 -1.841 0.564
27 C26 C C22 N Y N 0 -4.671 -2.282 0.12
28 C28 C C23 N Y N 0 -3.84 -1.425 -0.576
29 H1 H H1 N N N 0 0.891 2.676 2.115
30 H2 H H2 N N N 0 2.085 -4.702 0.143
31 H3 H H3 N N N 0 2.201 0.626 -1.505
32 H4 H H4 N N N 0 3.692 2.535 -1.942
33 H5 H H5 N N N 0 5.998 2.52 -1.084
34 H6 H H6 N N N 0 6.82 0.597 0.215
35 H7 H H7 N N N 0 5.337 -1.316 0.658
36 H8 H H8 N N N 0 -3.936 1.533 -2.134
37 H9 H H9 N N N 0 -2.724 0.238 -2.282
38 H10 H H10 N N N 0 -5.783 1.333 -0.57
39 H11 H H11 N N N 0 -7.267 -0.198 0.662
40 H12 H H12 N N N 0 -0.832 -0.887 -0.937
41 H16 H H16 N N N 0 -6.555 -2.513 1.105
42 H13 H H13 N N N 0 0.056 -3.055 0.641
43 H14 H H14 N N N 0 2.286 0.23 2.792
44 H15 H H15 N N N 0 -3.438 3.303 -0.276
45 H17 H H17 N N N 0 -4.359 -3.297 0.315
46 H18 H H18 N N N 0 -2.877 -1.769 -0.923



C3Z : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 N8 C N doub 1.31 N Y
2 C7 C6 C C sing 1.4 N Y
3 N8 N9 N N sing 1.4 N Y
4 C6 C5 C C doub 1.37 N Y
5 N9 C5 N C sing 1.37 N Y
6 N9 C10 N C sing 1.4 N N
7 C5 C3 C C sing 1.48 N N
8 C26 C25 C C doub 1.38 N Y
9 C26 C28 C C sing 1.38 N Y
10 C11 C10 C C doub 1.39 N Y
11 C11 C12 C C sing 1.38 N Y
12 C25 C27 C C sing 1.38 N Y
13 C10 C15 C C sing 1.39 N Y
14 C3 C4 C C doub 1.38 N Y
15 C3 C2 C C sing 1.41 N Y
16 C28 C23 C C doub 1.38 N Y
17 O16 C2 O C sing 1.36 N N
18 C12 C13 C C doub 1.38 N Y
19 C27 C24 C C doub 1.38 N Y
20 C4 C18 C C sing 1.41 N Y
21 C2 C1 C C doub 1.36 N Y
22 C15 C14 C C doub 1.38 N Y
23 C23 C24 C C sing 1.38 N Y
24 C23 C22 C C sing 1.51 N N
25 C13 C14 C C sing 1.38 N Y
26 C18 C17 C C sing 1.47 N Y
27 C18 C19 C C doub 1.38 N Y
28 C1 C17 C C sing 1.41 N Y
29 C22 C19 C C sing 1.51 N N
30 C17 N21 C N doub 1.32 N Y
31 C19 N20 C N sing 1.34 N Y
32 N21 N20 N N sing 1.4 N Y
33 C1 H1 C H sing 1.08 N N
34 C7 H2 C H sing 1.08 N N
35 C11 H3 C H sing 1.08 N N
36 C12 H4 C H sing 1.08 N N
37 C13 H5 C H sing 1.08 N N
38 C14 H6 C H sing 1.08 N N
39 C15 H7 C H sing 1.08 N N
40 C22 H8 C H sing 1.09 N N
41 C22 H9 C H sing 1.09 N N
42 C24 H10 C H sing 1.08 N N
43 C27 H11 C H sing 1.08 N N
44 C4 H12 C H sing 1.08 N N
45 C6 H13 C H sing 1.08 N N
46 O16 H14 O H sing 0.97 N N
47 N20 H15 N H sing 0.97 N N
48 C25 H16 C H sing 1.08 N N
49 C26 H17 C H sing 1.08 N N
50 C28 H18 C H sing 1.08 N N



C3Z : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C3Z 6eyb Open in New Window Bound ligand 1 1