Chemical Components in the PDB

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17N : Summary

Code

17N

One-letter code

X

Molecule name

8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid
OpenEye OEToolkits 1.7.0 8-methoxynaphtho[1,2-e][1,3]benzodioxole-5,6-dicarboxylic acid

Formula

C18 H12 O7

Formal charge

0

Molecular weight

340.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O
SMILES CACTVS 3.370 COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O
Canonical SMILES CACTVS 3.370 COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O

IUPAC InChI

InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)

IUPAC InChI key

KTEBZKXXNMHJFH-UHFFFAOYSA-N
17N

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-22

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned



17N : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 5.508 -1.522 0.127
2 OAB O OAB N N N 0 -2.948 -2.213 -0.988
3 OAC O OAC N N N 0 -1.538 -3.048 1.019
4 OAD O OAD N N N 0 -3.776 -1.754 1.022
5 OAE O OAE N N N 0 -0.77 -3.633 -0.981
6 CAF C CAF N Y N 0 3.497 2.033 -0.022
7 CAG C CAG N Y N 0 4.149 0.809 0.028
8 CAH C CAH N Y N 0 2.122 2.097 -0.049
9 CAI C CAI N Y N 0 -2.89 1.029 -0.098
10 CAJ C CAJ N Y N 0 1.279 -1.524 0.045
11 CAK C CAK N N N 0 -1.451 4.295 0.259
12 OAL O OAL N N N 0 4.08 -1.561 0.101
13 OAM O OAM N N N 0 -2.589 3.515 -0.152
14 OAN O OAN N N N 0 -0.326 3.48 -0.121
15 CAO C CAO N N N 0 -3.005 -1.451 -0.042
16 CAP C CAP N Y N 0 -2.172 2.214 -0.115
17 CAQ C CAQ N Y N 0 3.432 -0.369 0.052
18 CAR C CAR N Y N 0 -2.233 -0.2 -0.059
19 CAS C CAS N Y N 0 -0.1 -1.508 0.022
20 CAT C CAT N Y N 0 -0.781 2.196 -0.095
21 CAU C CAU N Y N 0 2.022 -0.331 0.024
22 CAV C CAV N Y N 0 1.368 0.922 -0.03
23 CAW C CAW N Y N 0 -0.822 -0.235 -0.037
24 CAX C CAX N Y N 0 -0.098 0.972 -0.055
25 CAY C CAY N N N 0 -0.849 -2.775 0.056
26 HAA H HAA N N N 0 5.84 -0.971 1.007
27 HAAA H HAAA N N N 0 5.898 -2.539 0.167
28 HAAB H HAAB N N N 0 5.874 -1.027 -0.772
29 HOAD H HOAD N N N 0 -4.265 -2.588 0.987
30 HOAE H HOAE N N N 0 -1.28 -4.452 -0.914
31 HAF H HAF N N N 0 4.075 2.946 -0.036
32 HAG H HAG N N N 0 5.228 0.778 0.049
33 HAH H HAH N N N 0 1.627 3.056 -0.084
34 HAI H HAI N N N 0 -3.97 1.058 -0.114
35 HAJ H HAJ N N N 0 1.797 -2.471 0.09
36 HAK H HAK N N N 0 -1.428 5.248 -0.269
37 HAKA H HAKA N N N 0 -1.465 4.455 1.337



17N : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA OAL C O sing 1.43 N N
2 CAA HAA C H sing 1.09 N N
3 CAA HAAA C H sing 1.09 N N
4 CAA HAAB C H sing 1.09 N N
5 OAB CAO O C doub 1.22 N N
6 OAC CAY O C doub 1.22 N N
7 CAO OAD C O sing 1.35 N N
8 OAD HOAD O H sing 0.97 N N
9 CAY OAE C O sing 1.35 N N
10 OAE HOAE O H sing 0.97 N N
11 CAG CAF C C doub 1.39 N Y
12 CAF CAH C C sing 1.38 N Y
13 CAF HAF C H sing 1.08 N N
14 CAG CAQ C C sing 1.38 N Y
15 CAG HAG C H sing 1.08 N N
16 CAH CAV C C doub 1.4 N Y
17 CAH HAH C H sing 1.08 N N
18 CAR CAI C C doub 1.39 N Y
19 CAP CAI C C sing 1.39 N Y
20 CAI HAI C H sing 1.08 N N
21 CAU CAJ C C sing 1.41 N Y
22 CAJ CAS C C doub 1.38 N Y
23 CAJ HAJ C H sing 1.08 N N
24 OAN CAK O C sing 1.44 N N
25 CAK OAM C O sing 1.44 N N
26 CAK HAK C H sing 1.09 N N
27 CAK HAKA C H sing 1.09 N N
28 OAL CAQ O C sing 1.36 N N
29 CAP OAM C O sing 1.37 N N
30 CAT OAN C O sing 1.36 N N
31 CAR CAO C C sing 1.47 N N
32 CAT CAP C C doub 1.39 N Y
33 CAQ CAU C C doub 1.41 N Y
34 CAW CAR C C sing 1.41 N Y
35 CAS CAY C C sing 1.47 N N
36 CAS CAW C C sing 1.46 N Y
37 CAX CAT C C sing 1.4 N Y
38 CAU CAV C C sing 1.41 N Y
39 CAV CAX C C sing 1.47 N Y
40 CAX CAW C C doub 1.41 N Y



17N : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
17N 3r6c Open in New Window Bound ligand 3 1