Chemical Components in the PDB

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ZF1 : Summary

Code

ZF1

One-letter code

X

Molecule name

7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
OpenEye OEToolkits 1.7.6 3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one

Formula

C15 H10 O4

Formal charge

0

Molecular weight

254.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3
SMILES CACTVS 3.370 Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2=COc3cc(ccc3C2=O)O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2=COc3cc(ccc3C2=O)O)O

IUPAC InChI

InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

IUPAC InChI key

ZQSIJRDFPHDXIC-UHFFFAOYSA-N
ZF1

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2022-01-21

Status

Released

Obsoleted

Not Assigned



ZF1 : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 5.821 -0.313 0.336
2 C1 C C1 N Y N 0 4.5 -0.029 0.21
3 C2 C C2 N Y N 0 4.048 1.268 0.438
4 C3 C C3 N Y N 0 2.72 1.566 0.319
5 C4 C C4 N Y N 0 1.816 0.564 -0.034
6 C5 C C5 N Y N 0 2.261 -0.748 -0.275
7 C6 C C6 N Y N 0 3.615 -1.032 -0.15
8 O2 O O2 N N N 0 1.391 -1.711 -0.633
9 C7 C C7 N N N 0 0.078 -1.553 -0.471
10 C8 C C8 N N N 0 -0.502 -0.345 -0.244
11 C9 C C9 N N N 0 0.372 0.84 -0.158
12 O3 O O3 N N N 0 -0.071 1.975 -0.187
13 C10 C C10 N Y N 0 -1.972 -0.222 -0.09
14 C11 C C11 N Y N 0 -2.614 -0.821 0.993
15 C12 C C12 N Y N 0 -3.98 -0.704 1.135
16 C13 C C13 N Y N 0 -4.718 0.009 0.199
17 O4 O O4 N N N 0 -6.065 0.122 0.34
18 C14 C C14 N Y N 0 -4.082 0.607 -0.881
19 C15 C C15 N Y N 0 -2.715 0.498 -1.025
20 H1O H H1O N N Y 0 6.081 -0.588 1.226
21 H21 H H21 N N N 0 4.75 2.042 0.711
22 H31 H H31 N N N 0 2.371 2.573 0.497
23 H61 H H61 N N N 0 3.977 -2.034 -0.329
24 H71 H H71 N N N 0 -0.556 -2.426 -0.521
25 H111 H H111 N N N 0 -2.04 -1.376 1.721
26 H121 H H121 N N N 0 -4.478 -1.167 1.974
27 H4O H H4O N N N 0 -6.343 0.892 0.855
28 H141 H H141 N N N 0 -4.659 1.161 -1.607
29 H151 H H151 N N N 0 -2.22 0.966 -1.863



ZF1 : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.36 N N
2 C1 C2 C C doub 1.39 N Y
3 C1 C6 C C sing 1.39 N Y
4 C2 C3 C C sing 1.37 N Y
5 C2 H21 C H sing 1.08 N N
6 C3 C4 C C doub 1.39 N Y
7 C3 H31 C H sing 1.08 N N
8 C4 C5 C C sing 1.41 N Y
9 C4 C9 C C sing 1.48 N N
10 C5 C6 C C doub 1.39 N Y
11 C5 O2 C O sing 1.35 N N
12 C6 H61 C H sing 1.08 N N
13 O2 C7 O C sing 1.33 N N
14 C7 C8 C C doub 1.36 N N
15 C7 H71 C H sing 1.08 N N
16 C8 C9 C C sing 1.47 N N
17 C8 C10 C C sing 1.48 N N
18 C9 O3 C O doub 1.22 N N
19 C10 C11 C C doub 1.39 N Y
20 C10 C15 C C sing 1.39 N Y
21 C11 C12 C C sing 1.38 N Y
22 C11 H111 C H sing 1.08 N N
23 C12 C13 C C doub 1.39 N Y
24 C12 H121 C H sing 1.08 N N
25 C13 O4 C O sing 1.36 N N
26 C13 C14 C C sing 1.39 N Y
27 O4 H4O O H sing 0.97 N N
28 C14 C15 C C doub 1.38 N Y
29 C14 H141 C H sing 1.08 N N
30 C15 H151 C H sing 1.08 N N
31 H1O O1 H O sing 0.97 N N



ZF1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZF1 7ebu Open in New Window Bound ligand 4 1