Chemical Components in the PDB

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DTC : Summary

Code

DTC

One-letter code

X

Molecule name

BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3'S)-3,3'-methanediylbis(2H-chromene-2,4(3H)-dione)
OpenEye OEToolkits 1.7.2 3-[[2,4-bis(oxidanylidene)chromen-3-yl]methyl]chromene-2,4-dione

Formula

C19 H12 O6

Formal charge

0

Molecular weight

336.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c4ccccc4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3
SMILES CACTVS 3.370 O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(=O)Oc4ccccc4C3=O
SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O
Canonical SMILES CACTVS 3.370 O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]3C(=O)Oc4ccccc4C3=O
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O

IUPAC InChI

InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+

IUPAC InChI key

HIZKPJUTKKJDGA-BETUJISGSA-N
DTC

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



DTC : 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 O5 O O5 N N N 0 -1.55 -0.253 -1.327
2 C10 C C10 N Y N 0 -2.51 -0.821 -0.556
3 C9 C C9 N Y N 0 -3.011 -0.167 0.58
4 C8 C C8 N N N 0 -2.505 1.173 0.933
5 O17 O O17 N N N 0 -3.068 1.874 1.747
6 C7 C C7 R N N 0 -1.242 1.628 0.221
7 C15 C C15 N N N 0 -0.007 1.075 0.936
8 C6 C C6 N N N 0 -1.324 1.067 -1.187
9 O16 O O16 N N N 0 -1.192 1.782 -2.151
10 C1 C C1 N Y N 0 -3.988 -0.78 1.368
11 C2 C C2 N Y N 0 -4.465 -2.026 1.019
12 C3 C C3 N Y N 0 -3.977 -2.667 -0.108
13 C4 C C4 N Y N 0 -3.007 -2.073 -0.892
14 C5 C C5 N Y N 0 3.931 -0.858 1.402
15 C20 C C20 N Y N 0 2.99 -0.193 0.613
16 C19 C C19 N Y N 0 2.52 -0.783 -0.571
17 C18 C C18 N Y N 0 3.014 -2.023 -0.952
18 C17 C C17 N Y N 0 3.948 -2.669 -0.167
19 C16 C C16 N Y N 0 4.404 -2.092 1.008
20 O21 O O21 N N N 0 1.588 -0.169 -1.34
21 C12 C C12 N N N 0 1.374 1.146 -1.145
22 O32 O O32 N N N 0 1.278 1.908 -2.078
23 C13 C C13 S N N 0 1.256 1.643 0.285
24 C14 C C14 N N N 0 2.491 1.136 1.012
25 O38 O O38 N N N 0 3.037 1.79 1.875
26 HC7 H HC7 N N N 0 -1.201 2.717 0.191
27 HC2 H HC2 N N N 0 -5.22 -2.503 1.626
28 H151 H H151 N N N 0 -0.036 1.365 1.987
29 H152 H H152 N N N 0 0.001 -0.012 0.859
30 HC1 H HC1 N N N 0 -4.369 -0.281 2.247
31 HC3 H HC3 N N N 0 -4.358 -3.641 -0.377
32 HC4 H HC4 N N N 0 -2.635 -2.583 -1.768
33 HC5 H HC5 N N N 0 4.29 -0.406 2.315
34 H18 H H18 N N N 0 2.666 -2.484 -1.865
35 H17 H H17 N N N 0 4.326 -3.634 -0.47
36 H16 H H16 N N N 0 5.131 -2.609 1.615
37 H13 H H13 N N N 0 1.229 2.732 0.303



DTC : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O5 C10 O C sing 1.36 N N
2 O5 C6 O C sing 1.35 N N
3 C10 C9 C C doub 1.4 N Y
4 C10 C4 C C sing 1.39 N Y
5 C9 C8 C C sing 1.48 N N
6 C9 C1 C C sing 1.4 N Y
7 C8 O17 C O doub 1.21 N N
8 C8 C7 C C sing 1.52 N N
9 C7 C15 C C sing 1.53 N N
10 C7 C6 C C sing 1.52 N N
11 C7 HC7 C H sing 1.09 N N
12 C15 C13 C C sing 1.53 N N
13 C15 H151 C H sing 1.09 N N
14 C15 H152 C H sing 1.09 N N
15 C6 O16 C O doub 1.21 N N
16 C1 C2 C C doub 1.38 N Y
17 C1 HC1 C H sing 1.08 N N
18 C2 C3 C C sing 1.39 N Y
19 C2 HC2 C H sing 1.08 N N
20 C3 C4 C C doub 1.38 N Y
21 C3 HC3 C H sing 1.08 N N
22 C4 HC4 C H sing 1.08 N N
23 C5 C20 C C doub 1.4 N Y
24 C5 C16 C C sing 1.38 N Y
25 C5 HC5 C H sing 1.08 N N
26 C20 C19 C C sing 1.4 N Y
27 C20 C14 C C sing 1.47 N N
28 C19 C18 C C doub 1.39 N Y
29 C19 O21 C O sing 1.36 N N
30 C18 C17 C C sing 1.38 N Y
31 C18 H18 C H sing 1.08 N N
32 C17 C16 C C doub 1.39 N Y
33 C17 H17 C H sing 1.08 N N
34 C16 H16 C H sing 1.08 N N
35 O21 C12 O C sing 1.35 N N
36 C12 O32 C O doub 1.21 N N
37 C12 C13 C C sing 1.52 N N
38 C13 C14 C C sing 1.52 N N
39 C13 H13 C H sing 1.09 N N
40 C14 O38 C O doub 1.21 N N



DTC : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
DTC 1ooq Open in New Window Bound ligand 1 1
DTC 2f1o Open in New Window Bound ligand 8 1
DTC 2z9c Open in New Window Bound ligand 1 1
DTC 4cet Open in New Window Bound ligand 1 1
DTC 5fuq Open in New Window Bound ligand 3 1