Chemical Components in the PDB

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OR9 : Summary

Code

OR9

One-letter code

X

Molecule name

(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
OpenEye OEToolkits 2.0.7 (6~{a}~{R})-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol

Formula

C17 H17 N O2

Formal charge

0

Molecular weight

267.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C12Cc4ccc(c(c4c3c1c(CCN2C)ccc3)O)O
SMILES CACTVS 3.385 CN1CCc2cccc3c2[CH]1Cc4ccc(O)c(O)c34
SMILES OpenEye OEToolkits 2.0.7 CN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O
Canonical SMILES CACTVS 3.385 CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCc2cccc-3c2[C@H]1Cc4c3c(c(cc4)O)O

IUPAC InChI

InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1

IUPAC InChI key

VMWNQDUVQKEIOC-CYBMUJFWSA-N
OR9

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-24

Last modified at

2021-02-19

Status

Released

Obsoleted

Not Assigned



OR9 : 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 C01 C C1 R N N 0 1.45 -1.051 0.27
2 C02 C C2 N Y N 0 1.264 0.43 0.06
3 C03 C C3 N N N 0 0.428 -1.846 -0.54
4 C04 C C4 N Y N 0 2.345 1.282 0.026
5 C05 C C5 N N N 0 3.817 -0.676 0.573
6 C06 C C6 N N N 0 3.756 0.799 0.212
7 C07 C C7 N Y N 0 -0.026 0.94 -0.094
8 C08 C C8 N Y N 0 -0.967 -1.352 -0.269
9 C09 C C9 N Y N 0 -1.184 0.016 -0.069
10 C10 C C10 N N N 0 3.007 -2.876 -0.018
11 C11 C C11 N Y N 0 2.14 2.642 -0.172
12 C12 C C12 N Y N 0 -0.224 2.305 -0.28
13 C13 C C13 N Y N 0 -2.026 -2.234 -0.229
14 C14 C C14 N Y N 0 -2.479 0.492 0.122
15 C15 C C15 N Y N 0 0.866 3.151 -0.323
16 C16 C C16 N Y N 0 -3.544 -0.403 0.152
17 C17 C C17 N Y N 0 -3.311 -1.771 -0.008
18 N01 N N1 N N N 0 2.802 -1.429 -0.166
19 O01 O O1 N N N 0 -2.702 1.824 0.278
20 O02 O O2 N N N 0 -4.811 0.052 0.349
21 H1 H H1 N N N 0 1.332 -1.283 1.329
22 H2 H H2 N N N 0 0.648 -1.735 -1.602
23 H3 H H3 N N N 0 0.495 -2.899 -0.268
24 H4 H H4 N N N 0 4.805 -1.062 0.32
25 H5 H H5 N N N 0 3.647 -0.8 1.643
26 H6 H H6 N N N 0 4.309 0.959 -0.714
27 H7 H H7 N N N 0 4.226 1.377 1.007
28 H8 H H8 N N N 0 2.875 -3.157 1.027
29 H9 H H9 N N N 0 2.283 -3.411 -0.632
30 H10 H H10 N N N 0 4.017 -3.134 -0.338
31 H11 H H11 N N N 0 2.989 3.31 -0.21
32 H12 H H12 N N N 0 -1.223 2.699 -0.392
33 H13 H H13 N N N 0 -1.851 -3.291 -0.371
34 H18 H H18 N N N 0 -5.279 0.275 -0.467
35 H14 H H14 N N N 0 0.722 4.211 -0.473
36 H15 H H15 N N N 0 -4.135 -2.468 0.027
37 H17 H H17 N N N 0 -2.863 2.296 -0.551



OR9 : 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 C11 C15 C C doub 1.38 N Y
2 C11 C04 C C sing 1.39 N Y
3 C15 C12 C C sing 1.38 N Y
4 C06 C04 C C sing 1.5 N N
5 C06 C05 C C sing 1.52 N N
6 C04 C02 C C doub 1.38 N Y
7 C05 N01 C N sing 1.46 N N
8 C12 C07 C C doub 1.39 N Y
9 C02 C07 C C sing 1.4 N Y
10 C02 C01 C C sing 1.51 N N
11 C07 C09 C C sing 1.48 N N
12 N01 C01 N C sing 1.47 N N
13 N01 C10 N C sing 1.47 N N
14 C01 C03 C C sing 1.53 N N
15 O01 C14 O C sing 1.36 N N
16 C09 C14 C C doub 1.39 N Y
17 C09 C08 C C sing 1.4 N Y
18 C03 C08 C C sing 1.5 N N
19 C14 C16 C C sing 1.39 N Y
20 C08 C13 C C doub 1.38 N Y
21 C16 O02 C O sing 1.36 N N
22 C16 C17 C C doub 1.4 N Y
23 C13 C17 C C sing 1.38 N Y
24 C01 H1 C H sing 1.09 N N
25 C03 H2 C H sing 1.09 N N
26 C03 H3 C H sing 1.09 N N
27 C05 H4 C H sing 1.09 N N
28 C05 H5 C H sing 1.09 N N
29 C06 H6 C H sing 1.09 N N
30 C06 H7 C H sing 1.09 N N
31 C10 H8 C H sing 1.09 N N
32 C10 H9 C H sing 1.09 N N
33 C10 H10 C H sing 1.09 N N
34 C11 H11 C H sing 1.08 N N
35 C12 H12 C H sing 1.08 N N
36 C13 H13 C H sing 1.08 N N
37 C15 H14 C H sing 1.08 N N
38 C17 H15 C H sing 1.08 N N
39 O01 H17 O H sing 0.97 N N
40 O02 H18 O H sing 0.97 N N



OR9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OR9 7jvq Open in New Window Bound ligand 1 1