Chemical Components in the PDB

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JZC : Summary

Code

JZC

One-letter code

X

Molecule name

(5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]

Systematic names

ProgramVersionName
ACDLabs 11.02 (5E,9E,11E)-14,16-dihydroxy-11-{[2-oxo-2-(piperidin-1-yl)ethoxy]imino}-3,4,7,8,11,12-hexahydro-1H-2-benzoxacyclotetradecin-1-one
OpenEye OEToolkits 1.6.1 (3E,4E,8E)-15,17-dihydroxy-3-(2-oxo-2-piperidin-1-yl-ethoxy)imino-12-oxabicyclo[12.4.0]octadeca-1(18),4,8,14,16-pentaen-13-one

Formula

C24 H30 N2 O6

Formal charge

0

Molecular weight

442.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C2OCCC=CCCC=C\C(=N\OCC(=O)N1CCCCC1)Cc3cc(O)cc(O)c23
SMILES CACTVS 3.352 Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc2c1)=NOCC(=O)N3CCCCC3
SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c2c1CC(=NOCC(=O)N3CCCCC3)C=CCCC=CCCOC2=O)O)O
Canonical SMILES CACTVS 3.352 Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1)=N/OCC(=O)N3CCCCC3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c2c1C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCOC2=O)O)O

IUPAC InChI

InChI=1S/C24H30N2O6/c27-20-15-18-14-19(25-32-17-22(29)26-11-7-5-8-12-26)10-6-3-1-2-4-9-13-31-24(30)23(18)21(28)16-20/h2,4,6,10,15-16,27-28H,1,3,5,7-9,11-14,17H2/b4-2+,10-6+,25-19-

IUPAC InChI key

NHVOTZLAUSUFLW-LUHBRQSQSA-N
JZC

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



JZC : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.348 2.934 -0.073
2 N1 N N1 N N N 0 0.683 -1.314 1.034
3 O1 O O1 N N N 0 2.218 1.694 -1.939
4 C2 C C2 N Y N 0 -1.578 2.586 1.249
5 N2 N N2 N N N 0 -4.064 -1.302 0.075
6 O2 O O2 N N N 0 2.83 0.685 -0.052
7 C3 C C3 N Y N 0 -0.634 1.847 1.956
8 O3 O O3 N N N 0 -2.73 2.968 1.857
9 C4 C C4 N Y N 0 0.529 1.456 1.353
10 O4 O O4 N N N 0 0.054 2.876 -1.99
11 C5 C C5 N Y N 0 0.772 1.788 0.018
12 O5 O O5 N N N 0 -0.593 -0.7 1.062
13 C6 C C6 N Y N 0 -0.177 2.539 -0.697
14 O6 O O6 N N N 0 -2.976 0.356 1.071
15 C7 C C7 N N N 0 1.548 0.672 2.138
16 C8 C C8 N N N 0 2.008 1.349 -0.652
17 C9 C C9 N N N 0 1.709 -0.698 1.53
18 C10 C C10 N N N 0 3.034 -1.332 1.504
19 C11 C C11 N N N 0 3.419 1.205 -2.584
20 C12 C C12 N N N 0 4.465 0.839 -1.531
21 C13 C C13 N N N 0 4.58 -0.662 -1.439
22 C14 C C14 N N N 0 5.195 -1.205 -0.417
23 C15 C C15 N N N 0 5.307 -2.704 -0.311
24 C16 C C16 N N N 0 3.187 -2.537 0.963
25 C17 C C17 N N N 0 4.55 -3.181 0.931
26 C18 C C18 N N N 0 -1.631 -1.492 0.481
27 C19 C C19 N N N 0 -2.938 -0.746 0.564
28 C20 C C20 N N N 0 -5.345 -0.587 0.149
29 C21 C C21 N N N 0 -5.955 -0.521 -1.254
30 C22 C C22 N N N 0 -6.057 -1.936 -1.829
31 C23 C C23 N N N 0 -4.658 -2.546 -1.938
32 C24 C C24 N N N 0 -4.032 -2.633 -0.547
33 H1 H H1 N N N 0 -2.084 3.507 -0.618
34 H3 H H3 N N N 0 -0.821 1.582 2.986
35 HO3 H HO3 N N N 0 -3.451 2.33 1.77
36 HO4 H HO4 N N N 0 0.513 3.72 -2.101
37 H7 H H7 N N N 0 2.505 1.194 2.114
38 H7A H H7A N N N 0 1.214 0.574 3.17
39 H10 H H10 N N N 0 3.885 -0.817 1.926
40 H11 H H11 N N N 0 3.178 0.322 -3.177
41 H11A H H11A N N N 0 3.82 1.979 -3.238
42 H12 H H12 N N N 0 5.429 1.261 -1.813
43 H12A H H12A N N N 0 4.161 1.24 -0.563
44 H13 H H13 N N N 0 4.162 -1.285 -2.214
45 H14 H H14 N N N 0 5.622 -0.575 0.349
46 H15 H H15 N N N 0 4.875 -3.165 -1.2
47 H15A H H15A N N N 0 6.356 -2.986 -0.228
48 H16 H H16 N N N 0 2.337 -3.057 0.548
49 H17 H H17 N N N 0 4.439 -4.265 0.896
50 H17A H H17A N N N 0 5.106 -2.901 1.826
51 H18 H H18 N N N 0 -1.394 -1.693 -0.564
52 H18A H H18A N N N 0 -1.716 -2.434 1.022
53 H20 H H20 N N N 0 -6.023 -1.119 0.817
54 H20A H H20A N N N 0 -5.179 0.423 0.523
55 H21 H H21 N N N 0 -6.95 -0.079 -1.199
56 H21A H H21A N N N 0 -5.321 0.088 -1.898
57 H22 H H22 N N N 0 -6.671 -2.551 -1.171
58 H22A H H22A N N N 0 -6.513 -1.895 -2.818
59 H23 H H23 N N N 0 -4.729 -3.545 -2.368
60 H23A H H23A N N N 0 -4.036 -1.918 -2.575
61 H24A H H24A N N N 0 -4.601 -3.335 0.063
62 H24 H H24 N N N 0 -3.0 -2.972 -0.632



JZC : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C1 C6 C C sing 1.38 N Y
3 N1 O5 N O sing 1.42 N N
4 N1 C9 N C doub 1.3 N N
5 O1 C8 O C sing 1.35 E N
6 O1 C11 O C sing 1.45 N N
7 C2 C3 C C sing 1.39 N Y
8 C2 O3 C O sing 1.36 N N
9 N2 C19 N C sing 1.35 N N
10 N2 C20 N C sing 1.47 N N
11 N2 C24 N C sing 1.47 N N
12 O2 C8 O C doub 1.22 N N
13 C3 C4 C C doub 1.37 N Y
14 C4 C5 C C sing 1.4 N Y
15 C4 C7 C C sing 1.51 N N
16 O4 C6 O C sing 1.36 N N
17 C5 C6 C C doub 1.41 N Y
18 C5 C8 C C sing 1.47 N N
19 O5 C18 O C sing 1.43 N N
20 O6 C19 O C doub 1.21 N N
21 C7 C9 C C sing 1.51 N N
22 C9 C10 C C sing 1.47 N N
23 C10 C16 C C doub 1.33 N N
24 C11 C12 C C sing 1.53 N N
25 C12 C13 C C sing 1.51 N N
26 C13 C14 C C doub 1.31 N N
27 C14 C15 C C sing 1.51 N N
28 C15 C17 C C sing 1.53 N N
29 C16 C17 C C sing 1.51 E N
30 C18 C19 C C sing 1.51 N N
31 C20 C21 C C sing 1.53 N N
32 C21 C22 C C sing 1.53 N N
33 C22 C23 C C sing 1.53 N N
34 C23 C24 C C sing 1.53 N N
35 C1 H1 C H sing 1.08 N N
36 C3 H3 C H sing 1.08 N N
37 O3 HO3 O H sing 0.97 E N
38 O4 HO4 O H sing 0.97 N N
39 C7 H7 C H sing 1.09 N N
40 C7 H7A C H sing 1.09 N N
41 C10 H10 C H sing 1.08 N N
42 C11 H11 C H sing 1.09 N N
43 C11 H11A C H sing 1.09 N N
44 C12 H12 C H sing 1.09 N N
45 C12 H12A C H sing 1.09 N N
46 C13 H13 C H sing 1.08 N N
47 C14 H14 C H sing 1.08 N N
48 C15 H15 C H sing 1.09 N N
49 C15 H15A C H sing 1.09 N N
50 C16 H16 C H sing 1.08 N N
51 C17 H17 C H sing 1.09 N N
52 C17 H17A C H sing 1.09 N N
53 C18 H18 C H sing 1.09 N N
54 C18 H18A C H sing 1.09 N N
55 C20 H20 C H sing 1.09 N N
56 C20 H20A C H sing 1.09 N N
57 C21 H21 C H sing 1.09 N N
58 C21 H21A C H sing 1.09 N N
59 C22 H22 C H sing 1.09 N N
60 C22 H22A C H sing 1.09 N N
61 C23 H23 C H sing 1.09 N N
62 C23 H23A C H sing 1.09 N N
63 C24 H24 C H sing 1.09 N N
64 C24 H24A C H sing 1.09 N N



JZC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JZC 3inx Open in New Window Bound ligand 1 1