Chemical Components in the PDB

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91C : Summary

Code

91C

One-letter code

X

Molecule name

(2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Formula

C15 H10 Cl2 O5

Formal charge

0

Molecular weight

341.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3cc(Cl)c(O)c(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)O)Cl)C2CC(=O)c3c(cc(cc3O2)O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3cc(Cl)c(O)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)O)Cl)[C@H]2CC(=O)c3c(cc(cc3O2)O)O

IUPAC InChI

InChI=1S/C15H10Cl2O5/c16-8-1-6(2-9(17)15(8)21)12-5-11(20)14-10(19)3-7(18)4-13(14)22-12/h1-4,12,18-19,21H,5H2/t12-/m1/s1

IUPAC InChI key

QMQREYZMFZIOBC-GFCCVEGCSA-N
91C

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-31

Last modified at

2022-12-09

Status

Released

Obsoleted

Not Assigned



91C : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N Y N 0 -5.181 0.391 -0.306
2 CAB C C2 N Y N 0 -4.445 -0.557 0.383
3 CAC C C3 N Y N 0 -4.533 1.372 -1.046
4 CAD C C4 N Y N 0 -3.145 1.416 -1.102
5 CAE C C5 N Y N 0 -2.39 0.479 -0.421
6 CAG C C6 N Y N 0 -3.043 -0.52 0.326
7 CAH C C7 N N N 0 -2.238 -1.52 1.036
8 CAI C C8 N N N 0 -0.751 -1.238 1.149
9 CAJ C C9 R N N 0 -0.295 -0.656 -0.197
10 CAL C C10 N Y N 0 1.173 -0.326 -0.131
11 CAM C C11 N Y N 0 2.101 -1.192 -0.679
12 CAN C C12 N Y N 0 1.591 0.846 0.473
13 CAO C C13 N Y N 0 2.938 1.152 0.534
14 CAP C C14 N Y N 0 3.871 0.281 -0.01
15 CAQ C C15 N Y N 0 3.449 -0.892 -0.62
16 OAF O O1 N N N 0 -1.038 0.531 -0.474
17 OAK O O2 N N N 0 -2.736 -2.52 1.51
18 OAR O O3 N N N 0 5.196 0.579 0.048
19 OAT O O4 N N N 0 -5.262 2.296 -1.72
20 OAU O O5 N N N 0 -5.074 -1.515 1.108
21 CLS CL CL1 N N N 0 3.461 2.624 1.291
22 CLV CL CL2 N N N 0 4.613 -1.982 -1.307
23 H1 H H1 N N N 0 -6.26 0.366 -0.271
24 H2 H H2 N N N 0 -2.654 2.185 -1.681
25 H3 H H3 N N N 0 -0.569 -0.517 1.946
26 H4 H H4 N N N 0 -0.212 -2.164 1.354
27 H5 H H5 N N N 0 -0.469 -1.386 -0.987
28 H6 H H6 N N N 0 1.771 -2.105 -1.154
29 H7 H H7 N N N 0 0.864 1.524 0.896
30 H8 H H8 N N N 0 5.64 0.246 0.84
31 H9 H H9 N N N 0 -5.462 3.09 -1.207
32 H10 H H10 N N N 0 -5.272 -2.32 0.61



91C : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAB C C sing 1.38 N Y
2 CAA CAC C C doub 1.39 N Y
3 OAU CAB O C sing 1.36 N N
4 OAT CAC O C sing 1.36 N N
5 CAB CAG C C doub 1.4 N Y
6 CAC CAD C C sing 1.39 N Y
7 CAG CAH C C sing 1.47 N N
8 CAG CAE C C sing 1.41 N Y
9 CAD CAE C C doub 1.38 N Y
10 OAK CAH O C doub 1.21 N N
11 CAH CAI C C sing 1.52 N N
12 CAE OAF C O sing 1.35 N N
13 CAI CAJ C C sing 1.54 N N
14 OAF CAJ O C sing 1.43 N N
15 CAJ CAL C C sing 1.51 N N
16 CAL CAM C C doub 1.38 N Y
17 CAL CAN C C sing 1.38 N Y
18 CAM CAQ C C sing 1.38 N Y
19 CAN CAO C C doub 1.38 N Y
20 CAQ CLV C CL sing 1.74 N N
21 CAQ CAP C C doub 1.39 N Y
22 CAO CAP C C sing 1.39 N Y
23 CAO CLS C CL sing 1.74 N N
24 CAP OAR C O sing 1.36 N N
25 CAA H1 C H sing 1.08 N N
26 CAD H2 C H sing 1.08 N N
27 CAI H3 C H sing 1.09 N N
28 CAI H4 C H sing 1.09 N N
29 CAJ H5 C H sing 1.09 N N
30 CAM H6 C H sing 1.08 N N
31 CAN H7 C H sing 1.08 N N
32 OAR H8 O H sing 0.97 N N
33 OAT H9 O H sing 0.97 N N
34 OAU H10 O H sing 0.97 N N



91C : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
91C 7w9r Open in New Window Bound ligand 2 1