Chemical Components in the PDB

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HOJ : Summary

Code

HOJ

One-letter code

X

Molecule name

(5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide
OpenEye OEToolkits 2.0.6 (5~{R})-6-ethanoyl-2-methoxy-~{N}-[4-[(2-methoxyphenyl)methoxy]phenyl]-7,8-dihydro-5~{H}-1,6-naphthyridine-5-carboxamide

Formula

C26 H27 N3 O5

Formal charge

0

Molecular weight

461.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(ccc4C(C(Nc1ccc(cc1)OCc2ccccc2OC)=O)N(CCc34)C(C)=O)OC
SMILES CACTVS 3.385 COc1ccc2[CH](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(ccc(n2)OC)C1C(=O)Nc3ccc(cc3)OCc4ccccc4OC
Canonical SMILES CACTVS 3.385 COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(ccc(n2)OC)[C@@H]1C(=O)Nc3ccc(cc3)OCc4ccccc4OC

IUPAC InChI

InChI=1S/C26H27N3O5/c1-17(30)29-15-14-22-21(12-13-24(28-22)33-3)25(29)26(31)27-19-8-10-20(11-9-19)34-16-18-6-4-5-7-23(18)32-2/h4-13,25H,14-16H2,1-3H3,(H,27,31)/t25-/m1/s1

IUPAC InChI key

RNCVXSNHCXEILI-RUZDIDTESA-N
HOJ

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-16

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned



HOJ : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -5.561 -1.461 1.002
2 N3 N N2 N N N 0 -1.341 -0.043 -1.279
3 C4 C C1 N Y N 0 6.578 -1.808 -0.065
4 C5 C C2 N Y N 0 0.88 0.715 -0.702
5 C6 C C3 N Y N 0 0.498 -1.608 -1.19
6 C7 C C4 N Y N 0 8.561 -0.02 0.665
7 C8 C C5 N Y N 0 2.217 0.448 -0.482
8 C10 C C6 N Y N 0 -4.732 -2.411 -0.984
9 C13 C C7 N Y N 0 0.016 -0.312 -1.056
10 C15 C C8 N Y N 0 7.257 0.422 0.497
11 C17 C C9 N Y N 0 -5.478 -2.493 0.185
12 C20 C C10 N N N 0 -5.129 0.8 1.761
13 C21 C C11 N N N 0 -4.024 1.846 1.622
14 C22 C C12 R N N 0 -3.453 1.111 -0.708
15 C24 C C13 N N N 0 8.025 2.601 1.055
16 C26 C C14 N N N 0 4.846 -0.001 -0.048
17 C1 C C15 N Y N 0 7.881 -2.243 0.093
18 C2 C C16 N Y N 0 8.871 -1.35 0.457
19 C3 C C17 N Y N 0 -4.075 -1.229 -1.27
20 C9 C C18 N Y N 0 1.837 -1.872 -0.98
21 C11 C C19 N Y N 0 -4.186 -0.164 -0.379
22 C12 C C20 N Y N 0 6.264 -0.477 0.136
23 C14 C C21 N Y N 0 2.698 -0.845 -0.621
24 C16 C C22 N Y N 0 -4.947 -0.309 0.757
25 C18 C C23 N N N 0 -1.971 0.895 -0.544
26 C19 C C24 N N N 0 -4.166 3.418 -0.264
27 C23 C C25 N N N 0 -4.122 3.7 -1.744
28 C25 C C26 N N N 0 -6.877 -3.667 1.705
29 N2 N N3 N N N 0 -3.893 2.181 0.194
30 O1 O O1 N N N 0 -1.345 1.564 0.251
31 O2 O O2 N N N 0 -4.448 4.305 0.514
32 O3 O O3 N N N 0 6.952 1.733 0.685
33 O4 O O4 N N N 0 4.017 -1.105 -0.415
34 O5 O O5 N N N 0 -6.127 -3.646 0.489
35 H1 H H1 N N N 0 -1.826 -0.53 -1.962
36 H2 H H2 N N N 0 5.806 -2.507 -0.35
37 H3 H H3 N N N 0 0.505 1.722 -0.593
38 H4 H H4 N N N 0 -0.174 -2.408 -1.465
39 H5 H H5 N N N 0 9.335 0.678 0.95
40 H6 H H6 N N N 0 2.888 1.247 -0.202
41 H7 H H7 N N N 0 -4.665 -3.254 -1.655
42 H8 H H8 N N N 0 -5.101 0.38 2.767
43 H9 H H9 N N N 0 -6.095 1.276 1.598
44 H10 H H10 N N N 0 -4.289 2.739 2.188
45 H11 H H11 N N N 0 -3.083 1.44 1.994
46 H12 H H12 N N N 0 -3.665 1.396 -1.739
47 H13 H H13 N N N 0 8.789 2.587 0.278
48 H14 H H14 N N N 0 7.646 3.616 1.173
49 H15 H H15 N N N 0 8.458 2.263 1.997
50 H16 H H16 N N N 0 4.484 0.431 0.885
51 H17 H H17 N N N 0 4.816 0.754 -0.834
52 H18 H H18 N N N 0 8.125 -3.282 -0.069
53 H19 H H19 N N N 0 9.888 -1.692 0.58
54 H20 H H20 N N N 0 -3.486 -1.133 -2.17
55 H21 H H21 N N N 0 2.211 -2.879 -1.084
56 H22 H H22 N N N 0 -3.76 2.818 -2.271
57 H23 H H23 N N N 0 -5.122 3.95 -2.096
58 H24 H H24 N N N 0 -3.45 4.537 -1.934
59 H25 H H25 N N N 0 -6.211 -3.475 2.546
60 H26 H H26 N N N 0 -7.648 -2.897 1.67
61 H27 H H27 N N N 0 -7.345 -4.644 1.827



HOJ : 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 C23 C19 C C sing 1.51 N N
2 O2 C19 O C doub 1.21 N N
3 C19 N2 C N sing 1.35 N N
4 C21 N2 C N sing 1.47 N N
5 C21 C20 C C sing 1.53 N N
6 N2 C22 N C sing 1.47 N N
7 O1 C18 O C doub 1.21 N N
8 C20 C16 C C sing 1.51 N N
9 C22 C18 C C sing 1.51 N N
10 C22 C11 C C sing 1.51 N N
11 C18 N3 C N sing 1.35 N N
12 N3 C13 N C sing 1.4 N N
13 C16 C11 C C doub 1.38 N Y
14 C16 N1 C N sing 1.33 N Y
15 C6 C13 C C doub 1.39 N Y
16 C6 C9 C C sing 1.38 N Y
17 C11 C3 C C sing 1.39 N Y
18 C13 C5 C C sing 1.39 N Y
19 C24 O3 C O sing 1.43 N N
20 C9 C14 C C doub 1.39 N Y
21 N1 C17 N C doub 1.32 N Y
22 C3 C10 C C doub 1.38 N Y
23 O3 C15 O C sing 1.36 N N
24 C5 C8 C C doub 1.38 N Y
25 C14 C8 C C sing 1.39 N Y
26 C14 O4 C O sing 1.36 N N
27 C26 O4 C O sing 1.43 N N
28 C26 C12 C C sing 1.51 N N
29 C17 C10 C C sing 1.39 N Y
30 C17 O5 C O sing 1.36 N N
31 C15 C12 C C doub 1.39 N Y
32 C15 C7 C C sing 1.39 N Y
33 C12 C4 C C sing 1.38 N Y
34 C7 C2 C C doub 1.38 N Y
35 O5 C25 O C sing 1.43 N N
36 C4 C1 C C doub 1.38 N Y
37 C2 C1 C C sing 1.38 N Y
38 N3 H1 N H sing 0.97 N N
39 C4 H2 C H sing 1.08 N N
40 C5 H3 C H sing 1.08 N N
41 C6 H4 C H sing 1.08 N N
42 C7 H5 C H sing 1.08 N N
43 C8 H6 C H sing 1.08 N N
44 C10 H7 C H sing 1.08 N N
45 C20 H8 C H sing 1.09 N N
46 C20 H9 C H sing 1.09 N N
47 C21 H10 C H sing 1.09 N N
48 C21 H11 C H sing 1.09 N N
49 C22 H12 C H sing 1.09 N N
50 C24 H13 C H sing 1.09 N N
51 C24 H14 C H sing 1.09 N N
52 C24 H15 C H sing 1.09 N N
53 C26 H16 C H sing 1.09 N N
54 C26 H17 C H sing 1.09 N N
55 C1 H18 C H sing 1.08 N N
56 C2 H19 C H sing 1.08 N N
57 C3 H20 C H sing 1.08 N N
58 C9 H21 C H sing 1.08 N N
59 C23 H22 C H sing 1.09 N N
60 C23 H23 C H sing 1.09 N N
61 C23 H24 C H sing 1.09 N N
62 C25 H25 C H sing 1.09 N N
63 C25 H26 C H sing 1.09 N N
64 C25 H27 C H sing 1.09 N N



HOJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HOJ 6e3g Open in New Window Bound ligand 2 1