Chemical Components in the PDB

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H68 : Summary

Code

H68

One-letter code

X

Molecule name

Tetrahydrocolumbamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (13~{a}~{S})-3,9,10-trimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinolin-2-ol

Formula

C20 H23 N O4

Formal charge

0

Molecular weight

341.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)O)OC
Canonical SMILES CACTVS 3.385 COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)O)OC

IUPAC InChI

InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1

IUPAC InChI key

KDFKJOFJHSVROC-INIZCTEOSA-N
H68

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-16

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned



H68 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C16 C C1 N N N 0 4.457 2.485 0.582
2 O4 O O1 N N N 0 4.194 1.602 -0.51
3 C15 C C2 N Y N 0 3.628 0.402 -0.212
4 C17 C C3 N Y N 0 2.243 0.277 -0.189
5 C18 C C4 N N N 0 1.408 1.487 -0.51
6 N1 N N1 N N N 0 0.027 1.305 -0.04
7 C19 C C5 N N N 0 -0.8 2.446 -0.459
8 C20 C C6 N N N 0 -2.136 2.388 0.28
9 C4 C C7 N Y N 0 -2.759 1.029 0.081
10 C3 C C8 N Y N 0 -4.122 0.889 0.293
11 C2 C C9 N Y N 0 -4.733 -0.34 0.121
12 O1 O O2 N N N 0 -6.07 -0.475 0.33
13 C1 C C10 N N N 0 -6.786 0.697 0.726
14 C7 C C11 N Y N 0 -3.971 -1.438 -0.268
15 O2 O O3 N N N 0 -4.561 -2.651 -0.44
16 C6 C C12 N Y N 0 -2.612 -1.291 -0.478
17 C5 C C13 N Y N 0 -2.002 -0.055 -0.304
18 C8 C C14 S N N 0 -0.519 0.043 -0.55
19 C9 C C15 N N N 0 0.176 -1.117 0.17
20 C10 C C16 N Y N 0 1.671 -0.94 0.118
21 C11 C C17 N Y N 0 2.477 -2.033 0.395
22 C12 C C18 N Y N 0 3.853 -1.914 0.372
23 C13 C C19 N Y N 0 4.434 -0.696 0.064
24 O3 O O4 N N N 0 5.788 -0.572 0.036
25 C14 C C20 N N N 0 6.553 -1.743 0.329
26 H1 H H1 N N N 0 4.909 3.403 0.207
27 H2 H H2 N N N 0 3.523 2.721 1.091
28 H3 H H3 N N N 0 5.141 2.004 1.282
29 H4 H H4 N N N 0 1.841 2.361 -0.023
30 H5 H H5 N N N 0 1.403 1.643 -1.589
31 H7 H H7 N N N 0 -0.289 3.377 -0.215
32 H8 H H8 N N N 0 -0.975 2.395 -1.534
33 H9 H H9 N N N 0 -1.971 2.56 1.344
34 H10 H H10 N N N 0 -2.803 3.155 -0.114
35 H11 H H11 N N N 0 -4.71 1.744 0.595
36 H12 H H12 N N N 0 -6.686 1.462 -0.043
37 H13 H H13 N N N 0 -7.84 0.451 0.859
38 H14 H H14 N N N 0 -6.38 1.07 1.666
39 H15 H H15 N N N 0 -4.884 -2.808 -1.337
40 H16 H H16 N N N 0 -2.021 -2.143 -0.779
41 H17 H H17 N N N 0 -0.324 -0.031 -1.62
42 H18 H H18 N N N 0 -0.148 -1.143 1.21
43 H19 H H19 N N N 0 -0.091 -2.056 -0.315
44 H20 H H20 N N N 0 2.026 -2.986 0.631
45 H21 H H21 N N N 0 4.474 -2.771 0.59
46 H22 H H22 N N N 0 6.311 -2.093 1.333
47 H23 H H23 N N N 0 6.315 -2.523 -0.394
48 H24 H H24 N N N 0 7.615 -1.508 0.273



H68 : 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 C16 O4 C O sing 1.43 N N
2 O4 C15 O C sing 1.36 N N
3 C18 C17 C C sing 1.5 N N
4 C18 N1 C N sing 1.47 N N
5 C15 C17 C C doub 1.39 N Y
6 C15 C13 C C sing 1.39 N Y
7 O3 C13 O C sing 1.36 N N
8 O3 C14 O C sing 1.43 N N
9 C19 N1 C N sing 1.47 N N
10 C19 C20 C C sing 1.53 N N
11 C17 C10 C C sing 1.38 N Y
12 C13 C12 C C doub 1.38 N Y
13 N1 C8 N C sing 1.47 N N
14 C8 C5 C C sing 1.51 N N
15 C8 C9 C C sing 1.53 N N
16 C10 C11 C C doub 1.39 N Y
17 C10 C9 C C sing 1.51 N N
18 C12 C11 C C sing 1.38 N Y
19 C20 C4 C C sing 1.51 N N
20 C5 C4 C C doub 1.38 N Y
21 C5 C6 C C sing 1.39 N Y
22 C4 C3 C C sing 1.39 N Y
23 C6 C7 C C doub 1.38 N Y
24 C7 O2 C O sing 1.36 N N
25 C7 C2 C C sing 1.39 N Y
26 C3 C2 C C doub 1.38 N Y
27 C2 O1 C O sing 1.36 N N
28 O1 C1 O C sing 1.43 N N
29 C16 H1 C H sing 1.09 N N
30 C16 H2 C H sing 1.09 N N
31 C16 H3 C H sing 1.09 N N
32 C18 H4 C H sing 1.09 N N
33 C18 H5 C H sing 1.09 N N
34 C19 H7 C H sing 1.09 N N
35 C19 H8 C H sing 1.09 N N
36 C20 H9 C H sing 1.09 N N
37 C20 H10 C H sing 1.09 N N
38 C3 H11 C H sing 1.08 N N
39 C1 H12 C H sing 1.09 N N
40 C1 H13 C H sing 1.09 N N
41 C1 H14 C H sing 1.09 N N
42 O2 H15 O H sing 0.97 N N
43 C6 H16 C H sing 1.08 N N
44 C8 H17 C H sing 1.09 N N
45 C9 H18 C H sing 1.09 N N
46 C9 H19 C H sing 1.09 N N
47 C11 H20 C H sing 1.08 N N
48 C12 H21 C H sing 1.08 N N
49 C14 H22 C H sing 1.09 N N
50 C14 H23 C H sing 1.09 N N
51 C14 H24 C H sing 1.09 N N



H68 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H68 6i6l Open in New Window Bound ligand 2 1