Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JPU : Summary

Code

JPU

One-letter code

X

Molecule name

(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
OpenEye OEToolkits 2.0.7 (5~{R})-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5~{H}-2,3-benzodiazepine

Formula

C22 H26 N2 O4

Formal charge

0

Molecular weight

382.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2cc(OC)c(cc21)OC
SMILES CACTVS 3.385 CC[CH]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
SMILES OpenEye OEToolkits 2.0.7 CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
Canonical SMILES CACTVS 3.385 CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC

IUPAC InChI

InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

IUPAC InChI key

RUJBDQSFYCKFAA-UHFFFAOYSA-N
JPU

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned



JPU : Atoms of Molecule

Total Number of Atoms: 54
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 -0.953 0.096 -0.08
2 C2 C C2 N Y N 0 -2.341 0.156 -0.25
3 C3 C C3 N N N 0 -0.015 1.234 -0.014
4 C4 C C4 N Y N 0 -0.323 -1.14 0.052
5 C5 C C5 R N N 0 -3.162 1.418 -0.399
6 C9 C C8 N Y N 0 -1.083 -2.296 0.014
7 C6 C C6 N Y N 0 -3.092 -0.991 -0.293
8 C7 C C7 N Y N 0 1.407 0.882 0.172
9 N8 N N1 N N N 0 -0.277 2.518 -0.099
10 C10 C C9 N N N 0 -2.596 2.825 -0.389
11 C11 C C10 N N N 0 -4.223 1.373 0.702
12 C12 C C11 N Y N 0 -2.464 -2.225 -0.167
13 C13 C C12 N Y N 0 2.221 0.645 -0.939
14 C14 C C13 N Y N 0 1.944 0.79 1.459
15 N15 N N2 N N N 0 -1.359 3.178 -0.256
16 O16 O O1 N N N 0 -0.478 -3.507 0.141
17 C17 C C14 N N N 0 -3.592 3.944 -0.554
18 C18 C C15 N N N 0 -3.542 1.462 2.07
19 O19 O O2 N N N 0 -3.2 -3.366 -0.208
20 C20 C C16 N Y N 0 3.551 0.316 -0.76
21 C21 C C17 N Y N 0 3.271 0.462 1.63
22 C22 C C18 N N N 0 0.94 -3.51 0.312
23 C23 C C19 N N N 0 -4.611 -3.223 -0.382
24 C24 C C20 N Y N 0 4.078 0.221 0.527
25 O25 O O3 N N N 0 4.345 0.084 -1.839
26 O26 O O4 N N N 0 5.386 -0.103 0.701
27 C27 C C21 N N N 0 3.739 0.199 -3.128
28 C28 C C22 N N N 0 5.86 -0.183 2.047
29 H29 H H1 N N N 0 0.747 -1.196 0.183
30 H30 H H2 N N N 0 -3.712 1.316 -1.335
31 H31 H H3 N N N 0 -4.163 -0.936 -0.423
32 H33 H H4 N N N 0 -4.907 2.213 0.582
33 H32 H H5 N N N 0 -4.78 0.439 0.634
34 H34 H H6 N N N 0 1.811 0.718 -1.936
35 H35 H H7 N N N 0 1.318 0.978 2.319
36 H37 H H8 N N N 0 -3.896 4.308 0.427
37 H36 H H9 N N N 0 -3.135 4.757 -1.118
38 H38 H H10 N N N 0 -4.466 3.575 -1.092
39 H40 H H11 N N N 0 -2.911 2.35 2.104
40 H41 H H12 N N N 0 -4.3 1.525 2.85
41 H39 H H13 N N N 0 -2.93 0.575 2.229
42 H42 H H14 N N N 0 3.684 0.392 2.626
43 H44 H H15 N N N 0 1.411 -3.037 -0.551
44 H45 H H16 N N N 0 1.199 -2.957 1.215
45 H43 H H17 N N N 0 1.294 -4.537 0.401
46 H47 H H18 N N N 0 -4.81 -2.711 -1.324
47 H46 H H19 N N N 0 -5.077 -4.207 -0.398
48 H48 H H20 N N N 0 -5.021 -2.639 0.442
49 H50 H H21 N N N 0 2.92 -0.516 -3.209
50 H51 H H22 N N N 0 3.353 1.21 -3.259
51 H49 H H23 N N N 0 4.481 -0.01 -3.898
52 H54 H H24 N N N 0 6.918 -0.449 2.044
53 H52 H H25 N N N 0 5.73 0.782 2.536
54 H53 H H26 N N N 0 5.296 -0.943 2.587



JPU : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.4 N Y
2 C1 C3 C C sing 1.48 N N
3 C1 C4 C C sing 1.39 N Y
4 C2 C5 C C sing 1.51 N N
5 C2 C6 C C sing 1.37 N Y
6 C3 C7 C C sing 1.48 N N
7 C3 N8 C N doub 1.31 N N
8 C4 C9 C C doub 1.38 N Y
9 C5 C10 C C sing 1.52 N N
10 C5 C11 C C sing 1.53 N N
11 C6 C12 C C doub 1.39 N Y
12 C9 C12 C C sing 1.39 N Y
13 C7 C13 C C doub 1.4 N Y
14 C7 C14 C C sing 1.4 N Y
15 N8 N15 N N sing 1.28 N N
16 C10 N15 C N doub 1.29 N N
17 C9 O16 C O sing 1.36 N N
18 C10 C17 C C sing 1.51 N N
19 C11 C18 C C sing 1.53 N N
20 C12 O19 C O sing 1.36 N N
21 C13 C20 C C sing 1.38 N Y
22 C14 C21 C C doub 1.38 N Y
23 O16 C22 O C sing 1.43 N N
24 O19 C23 O C sing 1.43 N N
25 C20 C24 C C doub 1.39 N Y
26 C21 C24 C C sing 1.39 N Y
27 C20 O25 C O sing 1.36 N N
28 C24 O26 C O sing 1.36 N N
29 O25 C27 O C sing 1.43 N N
30 O26 C28 O C sing 1.43 N N
31 C4 H29 C H sing 1.08 N N
32 C5 H30 C H sing 1.09 N N
33 C6 H31 C H sing 1.08 N N
34 C11 H33 C H sing 1.09 N N
35 C11 H32 C H sing 1.09 N N
36 C13 H34 C H sing 1.08 N N
37 C14 H35 C H sing 1.08 N N
38 C17 H37 C H sing 1.09 N N
39 C17 H36 C H sing 1.09 N N
40 C17 H38 C H sing 1.09 N N
41 C18 H40 C H sing 1.09 N N
42 C18 H41 C H sing 1.09 N N
43 C18 H39 C H sing 1.09 N N
44 C21 H42 C H sing 1.08 N N
45 C22 H44 C H sing 1.09 N N
46 C22 H45 C H sing 1.09 N N
47 C22 H43 C H sing 1.09 N N
48 C23 H47 C H sing 1.09 N N
49 C23 H46 C H sing 1.09 N N
50 C23 H48 C H sing 1.09 N N
51 C27 H50 C H sing 1.09 N N
52 C27 H51 C H sing 1.09 N N
53 C27 H49 C H sing 1.09 N N
54 C28 H54 C H sing 1.09 N N
55 C28 H52 C H sing 1.09 N N
56 C28 H53 C H sing 1.09 N N



JPU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JPU 5sii Open in New Window Bound ligand 4 1