Chemical Components in the PDB

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SH7 : Summary

Code

SH7

One-letter code

X

Molecule name

(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

Formula

C17 H11 Cl O4

Formal charge

0

Molecular weight

314.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C17H11ClO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3

IUPAC InChI key

BZDNWZYKPRTPIF-UHFFFAOYSA-N
SH7

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-07

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



SH7 : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O5 O O1 N N N 0 -0.765 -1.508 0.543
2 C16 C C1 N N N 0 -0.453 -0.336 0.451
3 O4 O O2 N N N 0 -1.398 0.622 0.535
4 C15 C C2 N N N 0 0.956 0.036 0.253
5 C23 C C3 N N N 0 1.37 1.447 0.143
6 O6 O O3 N N N 0 0.596 2.298 -0.252
7 C14 C C4 N N N 0 1.954 -0.928 0.168
8 C13 C C5 N Y N 0 3.292 -0.485 0.01
9 C1 C C6 N Y N 0 3.598 0.883 0.141
10 O1 O O4 N N N 0 2.635 1.765 0.496
11 C12 C C7 N Y N 0 4.313 -1.399 -0.286
12 C4 C C8 N Y N 0 5.589 -0.952 -0.479
13 C3 C C9 N Y N 0 5.886 0.399 -0.377
14 C2 C C10 N Y N 0 4.901 1.314 -0.067
15 C5 C C11 N N N 0 6.684 -1.936 -0.804
16 H2 H H2 N N N 0 1.718 -1.98 0.221
17 H3 H H3 N N N 0 4.091 -2.454 -0.361
18 H4 H H4 N N N 0 6.899 0.738 -0.541
19 H5 H H5 N N N 0 5.143 2.364 0.013
20 H6 H H6 N N N 0 6.756 -2.055 -1.885
21 H7 H H7 N N N 0 7.633 -1.565 -0.416
22 H8 H H8 N N N 0 6.456 -2.898 -0.347
23 C6 C C12 N Y N 0 -2.69 0.209 0.62
24 C7 C C13 N Y N 0 -3.185 -0.279 1.821
25 C8 C C14 N Y N 0 -4.499 -0.698 1.906
26 C9 C C15 N Y N 0 -5.32 -0.633 0.795
27 C10 C C16 N Y N 0 -4.829 -0.148 -0.403
28 C11 C C17 N Y N 0 -3.516 0.279 -0.491
29 CL1 CL CL1 N N N 0 -5.862 -0.068 -1.796
30 H1 H H1 N N N 0 -2.545 -0.331 2.689
31 H9 H H9 N N N 0 -4.885 -1.078 2.841
32 H10 H H10 N N N 0 -6.346 -0.963 0.864
33 H11 H H11 N N N 0 -3.133 0.658 -1.427



SH7 : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O5 C16 O C doub 1.22 N N
2 O4 C16 O C sing 1.35 N N
3 C16 C15 C C sing 1.47 N N
4 C15 C14 C C doub 1.39 N N
5 C15 C23 C C sing 1.47 N N
6 C14 C13 C C sing 1.42 N N
7 O6 C23 O C doub 1.22 N N
8 C23 O1 C O sing 1.35 N N
9 C12 C13 C C doub 1.4 N Y
10 C12 C4 C C sing 1.37 N Y
11 C13 C1 C C sing 1.41 N Y
12 C5 C4 C C sing 1.51 N N
13 C4 C3 C C doub 1.39 N Y
14 O1 C1 O C sing 1.35 N N
15 C1 C2 C C doub 1.39 N Y
16 C3 C2 C C sing 1.38 N Y
17 C14 H2 C H sing 1.08 N N
18 C12 H3 C H sing 1.08 N N
19 C3 H4 C H sing 1.08 N N
20 C2 H5 C H sing 1.08 N N
21 C5 H6 C H sing 1.09 N N
22 C5 H7 C H sing 1.09 N N
23 C5 H8 C H sing 1.09 N N
24 O4 C6 O C sing 1.36 N N
25 C6 C7 C C sing 1.39 N Y
26 C7 C8 C C doub 1.38 N Y
27 C8 C9 C C sing 1.38 N Y
28 C9 C10 C C doub 1.38 N Y
29 C10 C11 C C sing 1.38 N Y
30 C11 C6 C C doub 1.39 N Y
31 C10 CL1 C CL sing 1.74 N N
32 C7 H1 C H sing 1.08 N N
33 C8 H9 C H sing 1.08 N N
34 C9 H10 C H sing 1.08 N N
35 C11 H11 C H sing 1.08 N N



SH7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SH7 6shh Open in New Window Bound ligand 8 1