Chemical Components in the PDB

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96F : Summary

Code

96F

One-letter code

X

Molecule name

1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
OpenEye OEToolkits 2.0.6 3-methyl-2-[(4~{R})-4-methyl-4-oxidanyl-3-oxidanylidene-hexanoyl]-1,8-bis(oxidanyl)anthracene-9,10-dione

Formula

C22 H20 O7

Formal charge

0

Molecular weight

396.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C
SMILES CACTVS 3.385 CC[C](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
SMILES OpenEye OEToolkits 2.0.6 CCC(C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O
Canonical SMILES CACTVS 3.385 CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@](C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O

IUPAC InChI

InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1

IUPAC InChI key

GKTUDYUEHORVMC-JOCHJYFZSA-N
96F

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-24

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned



96F : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBA C C1 N N N 0 7.695 1.604 0.899
2 CAZ C C2 N N N 0 6.503 1.318 -0.016
3 CAX C C3 R N N 0 5.488 0.446 0.726
4 CAY C C4 N N N 0 6.181 -0.818 1.239
5 OBB O O1 N N N 0 4.95 1.176 1.83
6 CAW C C5 N N N 0 4.374 0.062 -0.213
7 OBC O O2 N N N 0 4.593 -0.054 -1.395
8 CAV C C6 N N N 0 2.986 -0.177 0.322
9 CAT C C7 N N N 0 2.066 -0.545 -0.813
10 OAU O O3 N N N 0 2.495 -0.606 -1.946
11 CAM C C8 N Y N 0 0.648 -0.828 -0.548
12 CAL C C9 N Y N 0 0.25 -2.115 -0.179
13 CAS C C10 N N N 0 1.278 -3.211 -0.055
14 CAK C C11 N Y N 0 -1.081 -2.391 0.073
15 CAH C C12 N Y N 0 -2.038 -1.387 -0.039
16 CAG C C13 N N N 0 -3.465 -1.679 0.233
17 OAO O O4 N N N 0 -3.855 -2.827 0.31
18 CAA C C14 N Y N 0 -4.409 -0.555 0.408
19 CAF C C15 N Y N 0 -5.675 -0.77 0.941
20 CAE C C16 N Y N 0 -6.55 0.293 1.1
21 CAD C C17 N Y N 0 -6.176 1.57 0.733
22 CAC C C18 N Y N 0 -4.912 1.808 0.198
23 OAR O O5 N N N 0 -4.549 3.065 -0.16
24 CAB C C19 N Y N 0 -4.02 0.746 0.034
25 CAJ C C20 N N N 0 -2.675 0.974 -0.528
26 OAP O O6 N N N 0 -2.411 2.023 -1.083
27 CAI C C21 N Y N 0 -1.654 -0.085 -0.411
28 CAN C C22 N Y N 0 -0.308 0.198 -0.66
29 OAQ O O7 N N N 0 0.071 1.448 -1.011
30 HBB H H1 N N N 0 8.418 2.226 0.37
31 HBC H H2 N N N 0 7.351 2.127 1.791
32 HBA H H3 N N N 0 8.166 0.664 1.188
33 HA2 H H4 N N N 0 6.032 2.258 -0.305
34 HA1 H H5 N N N 0 6.847 0.795 -0.909
35 HAY H H6 N N N 0 6.987 -0.54 1.918
36 HAZ H H7 N N N 0 5.458 -1.439 1.768
37 HA0 H H8 N N N 0 6.591 -1.375 0.397
38 HBE H H9 N N N 0 4.495 1.992 1.578
39 H1 H H10 N N N 0 3.011 -0.991 1.047
40 HAV H H11 N N N 0 2.622 0.729 0.806
41 HAS H H14 N N N 0 1.732 -3.172 0.935
42 HAT H H15 N N N 0 0.797 -4.178 -0.197
43 HAU H H16 N N N 0 2.048 -3.073 -0.814
44 HAK H H17 N N N 0 -1.379 -3.389 0.358
45 HAF H H18 N N N 0 -5.978 -1.766 1.23
46 HAE H H19 N N N 0 -7.532 0.121 1.514
47 HAD H H20 N N N 0 -6.867 2.389 0.862
48 HAR H H21 N N N 0 -4.127 3.569 0.549
49 HAQ H H22 N N N 0 0.296 2.016 -0.262



96F : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBA CAZ C C sing 1.53 N N
2 CAZ CAX C C sing 1.53 N N
3 OAR CAC O C sing 1.36 N N
4 OAP CAJ O C doub 1.22 N N
5 CAC CAD C C doub 1.39 N Y
6 CAC CAB C C sing 1.4 N Y
7 CAD CAE C C sing 1.38 N Y
8 CAX OBB C O sing 1.43 N N
9 CAX CAW C C sing 1.51 N N
10 CAX CAY C C sing 1.53 N N
11 OBC CAW O C doub 1.21 N N
12 CAW CAV C C sing 1.51 N N
13 CAJ CAB C C sing 1.48 N N
14 CAJ CAI C C sing 1.48 N N
15 CAB CAA C C doub 1.41 N Y
16 CAE CAF C C doub 1.39 N Y
17 OAQ CAN O C sing 1.35 N N
18 CAV CAT C C sing 1.51 N N
19 CAN CAI C C doub 1.4 N Y
20 CAN CAM C C sing 1.41 N Y
21 CAI CAH C C sing 1.41 N Y
22 CAA CAF C C sing 1.39 N Y
23 CAA CAG C C sing 1.48 N N
24 OAU CAT O C doub 1.21 N N
25 CAT CAM C C sing 1.47 N N
26 CAM CAL C C doub 1.4 N Y
27 CAH CAG C C sing 1.48 N N
28 CAH CAK C C doub 1.39 N Y
29 CAG OAO C O doub 1.21 N N
30 CAL CAK C C sing 1.38 N Y
31 CAL CAS C C sing 1.51 N N
32 CBA HBB C H sing 1.09 N N
33 CBA HBC C H sing 1.09 N N
34 CBA HBA C H sing 1.09 N N
35 CAZ HA2 C H sing 1.09 N N
36 CAZ HA1 C H sing 1.09 N N
37 CAY HAY C H sing 1.09 N N
38 CAY HAZ C H sing 1.09 N N
39 CAY HA0 C H sing 1.09 N N
40 OBB HBE O H sing 0.97 N N
41 CAV H1 C H sing 1.09 N N
42 CAV HAV C H sing 1.09 N N
43 CAS HAS C H sing 1.09 N N
44 CAS HAT C H sing 1.09 N N
45 CAS HAU C H sing 1.09 N N
46 CAK HAK C H sing 1.08 N N
47 CAF HAF C H sing 1.08 N N
48 CAE HAE C H sing 1.08 N N
49 CAD HAD C H sing 1.08 N N
50 OAR HAR O H sing 0.97 N N
51 OAQ HAQ O H sing 0.97 N N



96F : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
96F 5z4f Open in New Window Bound ligand 1 1