Chemical Components in the PDB

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WKN : Summary

Code

WKN

One-letter code

X

Molecule name

3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol
OpenEye OEToolkits 2.0.7 3-[(4-methyl-3-phenoxy-phenyl)methyl]-1~{H}-pyrazol-5-ol

Formula

C17 H16 N2 O2

Formal charge

0

Molecular weight

280.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ccc(cc1Oc1ccccc1)Cc1cc(O)[NH]n1
SMILES CACTVS 3.385 Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Oc2ccccc2)Cc3cc([nH]n3)O
Canonical SMILES CACTVS 3.385 Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Oc2ccccc2)Cc3cc([nH]n3)O

IUPAC InChI

InChI=1S/C17H16N2O2/c1-12-7-8-13(9-14-11-17(20)19-18-14)10-16(12)21-15-5-3-2-4-6-15/h2-8,10-11H,9H2,1H3,(H2,18,19,20)

IUPAC InChI key

GPXFNGBPPBGNJG-UHFFFAOYSA-N
WKN

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-15

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned



WKN : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 0.632 1.108 0.929
2 C11 C C2 N Y N 0 -0.55 0.555 0.477
3 C13 C C3 N Y N 0 -3.224 -2.774 -0.926
4 C1 C C9 N Y N 0 2.595 -0.349 0.646
5 C15 C C4 N Y N 0 -3.457 -2.12 1.368
6 C16 C C5 N Y N 0 -3.177 -0.811 1.026
7 C17 C C6 N Y N 0 -2.914 -0.482 -0.296
8 C19 C C7 N N N 0 1.64 0.248 1.647
9 C20 C C8 N N N 0 -2.211 3.554 -1.124
10 C2 C C10 N Y N 0 3.989 -0.241 0.679
11 C3 C C11 N Y N 0 4.484 -0.914 -0.394
12 N4 N N1 N Y N 0 3.435 -1.426 -1.075
13 N5 N N2 N Y N 0 2.263 -1.062 -0.399
14 C6 C C12 N Y N 0 -1.474 1.347 -0.19
15 C7 C C13 N Y N 0 -1.209 2.692 -0.4
16 C8 C C14 N Y N 0 -0.025 3.24 0.054
17 C9 C C15 N Y N 0 0.895 2.45 0.718
18 C12 C C16 N Y N 0 -2.944 -1.467 -1.273
19 O18 O O1 N N N 0 -2.638 0.805 -0.636
20 C14 C C17 N Y N 0 -3.481 -3.1 0.393
21 O21 O O2 N N N 0 5.794 -1.048 -0.721
22 H111 H H1 N N N 0 -0.754 -0.492 0.642
23 H131 H H2 N N N 0 -3.248 -3.541 -1.686
24 H151 H H3 N N N 0 -3.659 -2.377 2.397
25 H161 H H4 N N N 0 -3.159 -0.045 1.787
26 H191 H H5 N N N 0 2.195 0.857 2.361
27 H192 H H6 N N N 0 1.123 -0.552 2.178
28 H201 H H7 N N N 0 -2.902 3.991 -0.403
29 H203 H H8 N N N 0 -1.688 4.35 -1.655
30 H202 H H9 N N N 0 -2.766 2.945 -1.837
31 H21 H H10 N N N 0 4.569 0.283 1.423
32 H1 H H11 N N N 0 3.485 -1.955 -1.886
33 H81 H H12 N N N 0 0.183 4.287 -0.11
34 H91 H H13 N N N 0 1.82 2.88 1.072
35 H121 H H14 N N N 0 -2.747 -1.212 -2.304
36 H141 H H15 N N N 0 -3.7 -4.123 0.663
37 H211 H H16 N N N 0 6.22 -1.824 -0.332



WKN : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O21 C3 O C sing 1.36 N N
2 N4 C3 N C sing 1.35 N Y
3 N4 N5 N N sing 1.4 N Y
4 C3 C2 C C doub 1.36 N Y
5 N5 C1 N C doub 1.31 N Y
6 C2 C1 C C sing 1.4 N Y
7 C1 C19 C C sing 1.51 N N
8 C19 C10 C C sing 1.51 N N
9 C15 C14 C C doub 1.38 N Y
10 C15 C16 C C sing 1.38 N Y
11 C14 C13 C C sing 1.38 N Y
12 C16 C17 C C doub 1.39 N Y
13 C13 C12 C C doub 1.38 N Y
14 C10 C11 C C doub 1.38 N Y
15 C10 C9 C C sing 1.38 N Y
16 C11 C6 C C sing 1.39 N Y
17 C17 C12 C C sing 1.39 N Y
18 C17 O18 C O sing 1.36 N N
19 C9 C8 C C doub 1.38 N Y
20 C6 O18 C O sing 1.36 N N
21 C6 C7 C C doub 1.39 N Y
22 C8 C7 C C sing 1.38 N Y
23 C7 C20 C C sing 1.51 N N
24 C11 H111 C H sing 1.08 N N
25 C13 H131 C H sing 1.08 N N
26 C15 H151 C H sing 1.08 N N
27 C16 H161 C H sing 1.08 N N
28 C19 H191 C H sing 1.09 N N
29 C19 H192 C H sing 1.09 N N
30 C20 H201 C H sing 1.09 N N
31 C20 H203 C H sing 1.09 N N
32 C20 H202 C H sing 1.09 N N
33 C2 H21 C H sing 1.08 N N
34 N4 H1 N H sing 0.97 N N
35 C8 H81 C H sing 1.08 N N
36 C9 H91 C H sing 1.08 N N
37 C12 H121 C H sing 1.08 N N
38 C14 H141 C H sing 1.08 N N
39 O21 H211 O H sing 0.97 N N



WKN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WKN 7g0l Open in New Window Bound ligand 1 1