Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GQM : Summary

Code

GQM

One-letter code

X

Molecule name

5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol

Formula

C10 H10 N2 O2

Formal charge

0

Molecular weight

190.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(c(O)c1)c2cc[nH]n2
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(c(c1)O)c2cc[nH]n2
Canonical SMILES CACTVS 3.385 COc1ccc(c(O)c1)c2cc[nH]n2
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(c(c1)O)c2cc[nH]n2

IUPAC InChI

InChI=1S/C10H10N2O2/c1-14-7-2-3-8(10(13)6-7)9-4-5-11-12-9/h2-6,13H,1H3,(H,11,12)

IUPAC InChI key

KCSNRNYLTIFFOZ-UHFFFAOYSA-N
GQM

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-31

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned



GQM : Atoms of Molecule

Total Number of Atoms: 24
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 -3.953 0.186 -0.008
2 C4 C C1 N Y N 0 0.484 -1.26 0.008
3 C5 C C2 N Y N 0 -0.319 -0.122 -0.003
4 C6 C C3 N Y N 0 0.27 1.146 -0.015
5 C7 C C4 N Y N 0 1.65 1.263 -0.015
6 C8 C C5 N Y N 0 -1.797 -0.255 -0.003
7 C10 C C6 N Y N 0 -3.836 -1.159 0.004
8 C1 C C7 N N N 0 4.554 -0.969 0.006
9 C2 C C8 N Y N 0 2.443 0.125 -0.005
10 C3 C C9 N Y N 0 1.858 -1.134 0.007
11 C9 C C10 N Y N 0 -2.52 -1.464 0.007
12 N2 N N2 N Y N 0 -2.664 0.735 -0.012
13 O1 O O1 N N N 0 3.797 0.243 -0.005
14 O2 O O2 N N N 0 -0.508 2.259 -0.026
15 H1 H H1 N N N 0 -4.784 0.686 -0.016
16 H2 H H2 N N N 0 0.032 -2.24 0.021
17 H3 H H3 N N N 0 2.108 2.241 -0.024
18 H4 H H4 N N N 0 -4.652 -1.867 0.01
19 H5 H H5 N N N 0 4.31 -1.541 0.901
20 H6 H H6 N N N 0 4.31 -1.557 -0.879
21 H7 H H7 N N N 0 5.618 -0.733 0.004
22 H8 H H8 N N N 0 2.48 -2.016 0.02
23 H9 H H9 N N N 0 -2.098 -2.458 0.015
24 H10 H H10 N N N 0 -0.734 2.589 0.854



GQM : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C10 N C sing 1.35 N Y
2 N1 N2 N N sing 1.4 N Y
3 C10 C9 C C doub 1.35 N Y
4 N2 C8 N C doub 1.32 N Y
5 C9 C8 C C sing 1.41 N Y
6 C8 C5 C C sing 1.48 N N
7 C5 C4 C C doub 1.39 N Y
8 C5 C6 C C sing 1.4 N Y
9 C4 C3 C C sing 1.38 N Y
10 O2 C6 O C sing 1.36 N N
11 C6 C7 C C doub 1.38 N Y
12 C3 C2 C C doub 1.39 N Y
13 C7 C2 C C sing 1.39 N Y
14 C2 O1 C O sing 1.36 N N
15 O1 C1 O C sing 1.43 N N
16 N1 H1 N H sing 0.97 N N
17 C4 H2 C H sing 1.08 N N
18 C7 H3 C H sing 1.08 N N
19 C10 H4 C H sing 1.08 N N
20 C1 H5 C H sing 1.09 N N
21 C1 H6 C H sing 1.09 N N
22 C1 H7 C H sing 1.09 N N
23 C3 H8 C H sing 1.08 N N
24 C9 H9 C H sing 1.08 N N
25 O2 H10 O H sing 0.97 N N



GQM : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
GQM 5qhp Open in New Window Bound ligand 1 1
GQM 5qpi Open in New Window Bound ligand 2 1
GQM 7b8m Open in New Window Bound ligand 1 1