Chemical Components in the PDB

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2SR : Summary

Code

2SR

One-letter code

X

Molecule name

(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
OpenEye OEToolkits 1.7.6 (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(oxan-4-yl)-2H-chromen-4-ol

Formula

C23 H26 O5

Formal charge

0

Molecular weight

382.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O3c2c(c1ccc(OC)c(OC)c1)cc(cc2C(O)=CC3C4CCOCC4)C
SMILES CACTVS 3.385 COc1ccc(cc1OC)c2cc(C)cc3C(=C[CH](Oc23)C4CCOCC4)O
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c2c(c1)C(=CC(O2)C3CCOCC3)O)c4ccc(c(c4)OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC)c2cc(C)cc3C(=C[C@H](Oc23)C4CCOCC4)O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c2c(c1)C(=C[C@H](O2)C3CCOCC3)O)c4ccc(c(c4)OC)OC

IUPAC InChI

InChI=1S/C23H26O5/c1-14-10-17(16-4-5-20(25-2)22(12-16)26-3)23-18(11-14)19(24)13-21(28-23)15-6-8-27-9-7-15/h4-5,10-13,15,21,24H,6-9H2,1-3H3/t21-/m0/s1

IUPAC InChI key

RVKGQUJUMMUCKA-NRFANRHFSA-N
2SR

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-24

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned



2SR : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N N N 0 -3.151 -2.83 0.014
2 C02 C C02 N N N 0 -2.066 -1.75 0.018
3 C03 C C03 N N N 0 -0.697 -2.416 -0.153
4 C04 C C04 N N N 0 -0.695 -3.237 -1.446
5 O05 O O05 N N N 0 -1.748 -4.202 -1.396
6 C06 C C06 N N N 0 -3.055 -3.635 -1.285
7 C07 C C07 R N N 0 -2.103 -0.991 1.345
8 C08 C C08 N N N 0 -3.537 0.979 0.984
9 C09 C C09 N Y N 0 -2.347 1.599 0.355
10 C10 C C10 N Y N 0 -1.092 1.026 0.597
11 O11 O O11 N N N 0 -1.013 -0.069 1.393
12 C12 C C12 N N N 0 -3.417 -0.263 1.464
13 O13 O O13 N N N 0 -4.714 1.652 1.069
14 C14 C C14 N Y N 0 -2.457 2.722 -0.457
15 C15 C C15 N Y N 0 -1.324 3.273 -1.027
16 C16 C C16 N Y N 0 -0.082 2.714 -0.795
17 C17 C C17 N Y N 0 0.045 1.587 0.018
18 C18 C C18 N N N 0 -1.444 4.49 -1.907
19 C19 C C19 N Y N 0 1.38 0.99 0.264
20 C20 C C20 N Y N 0 2.226 0.707 -0.807
21 C21 C C21 N Y N 0 3.47 0.15 -0.573
22 C22 C C22 N Y N 0 3.875 -0.126 0.731
23 C23 C C23 N Y N 0 3.033 0.156 1.795
24 C24 C C24 N Y N 0 1.792 0.717 1.567
25 O25 O O25 N N N 0 4.298 -0.128 -1.616
26 O26 O O26 N N N 0 5.097 -0.678 0.96
27 C27 C C27 N N N 0 3.817 0.181 -2.926
28 C28 C C28 N N N 0 5.445 -0.941 2.32
29 H1 H H1 N N N 0 -3.007 -3.495 0.866
30 H2 H H2 N N N 0 -4.133 -2.361 0.08
31 H3 H H3 N N N 0 -2.24 -1.055 -0.804
32 H4 H H4 N N N 0 0.077 -1.65 -0.207
33 H5 H H5 N N N 0 -0.502 -3.071 0.696
34 H6 H H6 N N N 0 -0.849 -2.574 -2.297
35 H7 H H7 N N N 0 0.262 -3.747 -1.551
36 H8 H H8 N N N 0 -3.797 -4.433 -1.274
37 H9 H H9 N N N 0 -3.24 -2.978 -2.134
38 H10 H H10 N N N 0 -2.01 -1.7 2.168
39 H11 H H11 N N N 0 -4.26 -0.743 1.937
40 H12 H H12 N N N 0 -5.422 1.153 1.497
41 H13 H H13 N N N 0 -3.425 3.163 -0.643
42 H14 H H14 N N N 0 0.797 3.151 -1.245
43 H15 H H15 N N N 0 -1.354 5.389 -1.298
44 H16 H H16 N N N 0 -0.651 4.477 -2.655
45 H17 H H17 N N N 0 -2.414 4.484 -2.405
46 H18 H H18 N N N 0 1.91 0.921 -1.817
47 H19 H H19 N N N 0 3.35 -0.059 2.805
48 H20 H H20 N N N 0 1.138 0.936 2.398
49 H21 H H21 N N N 0 2.903 -0.381 -3.119
50 H22 H H22 N N N 0 3.608 1.248 -2.994
51 H23 H H23 N N N 0 4.573 -0.09 -3.663
52 H24 H H24 N N N 0 6.442 -1.38 2.362
53 H25 H H25 N N N 0 5.436 -0.008 2.884
54 H26 H H26 N N N 0 4.725 -1.634 2.753



2SR : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 O26 C O sing 1.43 N N
2 O26 C22 O C sing 1.36 N N
3 C22 C23 C C doub 1.39 N Y
4 C22 C21 C C sing 1.39 N Y
5 O25 C27 O C sing 1.43 N N
6 O25 C21 O C sing 1.36 N N
7 C23 C24 C C sing 1.38 N Y
8 C21 C20 C C doub 1.38 N Y
9 O05 C04 O C sing 1.43 N N
10 O05 C06 O C sing 1.43 N N
11 C24 C19 C C doub 1.39 N Y
12 C20 C19 C C sing 1.39 N Y
13 C04 C03 C C sing 1.53 N N
14 C19 C17 C C sing 1.48 N N
15 C06 C01 C C sing 1.53 N N
16 C03 C02 C C sing 1.53 N N
17 C01 C02 C C sing 1.53 N N
18 O11 C10 O C sing 1.36 N N
19 O11 C07 O C sing 1.43 N N
20 C17 C16 C C doub 1.4 N Y
21 C17 C10 C C sing 1.39 N Y
22 C02 C07 C C sing 1.53 N N
23 C16 C15 C C sing 1.38 N Y
24 C10 C09 C C doub 1.4 N Y
25 C07 C12 C C sing 1.51 N N
26 C15 C18 C C sing 1.51 N N
27 C15 C14 C C doub 1.38 N Y
28 C09 C14 C C sing 1.39 N Y
29 C09 C08 C C sing 1.48 N N
30 C12 C08 C C doub 1.34 N N
31 C08 O13 C O sing 1.36 N N
32 C01 H1 C H sing 1.09 N N
33 C01 H2 C H sing 1.09 N N
34 C02 H3 C H sing 1.09 N N
35 C03 H4 C H sing 1.09 N N
36 C03 H5 C H sing 1.09 N N
37 C04 H6 C H sing 1.09 N N
38 C04 H7 C H sing 1.09 N N
39 C06 H8 C H sing 1.09 N N
40 C06 H9 C H sing 1.09 N N
41 C07 H10 C H sing 1.09 N N
42 C12 H11 C H sing 1.08 N N
43 O13 H12 O H sing 0.97 N N
44 C14 H13 C H sing 1.08 N N
45 C16 H14 C H sing 1.08 N N
46 C18 H15 C H sing 1.09 N N
47 C18 H16 C H sing 1.09 N N
48 C18 H17 C H sing 1.09 N N
49 C20 H18 C H sing 1.08 N N
50 C23 H19 C H sing 1.08 N N
51 C24 H20 C H sing 1.08 N N
52 C27 H21 C H sing 1.09 N N
53 C27 H22 C H sing 1.09 N N
54 C27 H23 C H sing 1.09 N N
55 C28 H24 C H sing 1.09 N N
56 C28 H25 C H sing 1.09 N N
57 C28 H26 C H sing 1.09 N N



2SR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2SR 4ogb Open in New Window Bound ligand 4 1