Chemical Components in the PDB

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9J5 : Summary

Code

9J5

One-letter code

X

Molecule name

methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate

Formula

C23 H23 Cl N4 O3

Formal charge

0

Molecular weight

438.907 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC
SMILES OpenEye OEToolkits 2.0.6 CCC(C1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC
Canonical SMILES CACTVS 3.385 CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H]([C@H]1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC

IUPAC InChI

InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-12-16(30-3)10-11-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1

IUPAC InChI key

WAXCRXSIHVMWFF-UTKZUKDTSA-N
9J5

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-24

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned



9J5 : 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 CBC C C1 N N N 0 -0.169 -3.775 -2.874
2 OBA O O1 N N N 0 0.433 -2.664 -2.158
3 CAY C C4 N N N 0 3.279 -2.242 -0.175
4 CAX C C2 N N N 0 1.049 -2.948 -1.0
5 OBB O O2 N N N 0 1.005 -4.069 -0.551
6 CAW C C3 R N N 0 1.797 -1.869 -0.26
7 CAZ C C5 N N N 0 3.881 -2.261 -1.582
8 CAJ C C6 S N N 0 1.225 -1.728 1.152
9 NAI N N1 N N N 0 -0.199 -1.386 1.079
10 CAK C C7 N Y N 0 1.929 -0.611 1.879
11 NAS N N2 N Y N 0 2.624 -0.694 2.977
12 NAT N N3 N Y N 0 3.036 0.477 3.318
13 CAU C C8 N Y N 0 2.633 1.363 2.445
14 CAV C C9 N N N 0 2.89 2.847 2.488
15 CAP C C12 N Y N 0 1.538 2.751 -1.515
16 NAL N N4 N Y N 0 1.939 0.689 1.49
17 CAM C C10 N Y N 0 1.377 1.2 0.32
18 CAO C C11 N Y N 0 2.038 2.234 -0.332
19 OBD O O3 N N N 0 2.189 3.763 -2.144
20 CBE C C13 N N N 0 1.615 4.247 -3.36
21 CAQ C C14 N Y N 0 0.367 2.232 -2.057
22 CAR C C15 N Y N 0 -0.302 1.219 -1.415
23 CAN C C16 N Y N 0 0.184 0.696 -0.205
24 CAH C C17 N N N 0 -0.616 -0.329 0.471
25 CAE C C18 N Y N 0 -2.083 -0.126 0.453
26 CAD C C19 N Y N 0 -2.943 -1.22 0.548
27 CAC C C20 N Y N 0 -4.308 -1.025 0.531
28 CAB C C21 N Y N 0 -4.826 0.255 0.42
29 CLA CL CL1 N N N 0 -6.545 0.493 0.4
30 CAG C C22 N Y N 0 -3.977 1.345 0.326
31 CAF C C23 N Y N 0 -2.61 1.161 0.346
32 HBC H H1 N N N 0 0.609 -4.468 -3.191
33 HBE H H2 N N N 0 -0.871 -4.292 -2.218
34 HA0 H H6 N N N 0 3.38 -3.229 0.276
35 HBD H H3 N N N 0 -0.7 -3.399 -3.748
36 HAY H H4 N N N 0 1.691 -0.924 -0.792
37 HAZ H H5 N N N 0 3.804 -1.507 0.435
38 HA2 H H7 N N N 0 3.356 -2.996 -2.192
39 HA1 H H8 N N N 0 3.78 -1.274 -2.033
40 HA3 H H9 N N N 0 4.937 -2.527 -1.521
41 HAJ H H10 N N N 0 1.353 -2.663 1.697
42 HAX H H11 N N N 0 3.819 3.071 1.963
43 HAV H H12 N N N 0 2.065 3.373 2.007
44 HAW H H13 N N N 0 2.973 3.172 3.525
45 HAO H H14 N N N 0 2.948 2.636 0.087
46 HBF H H15 N N N 0 1.563 3.435 -4.086
47 HBG H H16 N N N 0 0.611 4.623 -3.163
48 HBH H H17 N N N 0 2.232 5.052 -3.758
49 HAQ H H18 N N N 0 -0.018 2.627 -2.986
50 HAR H H19 N N N 0 -1.21 0.822 -1.843
51 HAD H H20 N N N 0 -2.54 -2.218 0.635
52 HAC H H21 N N N 0 -4.975 -1.871 0.605
53 HAG H H22 N N N 0 -4.386 2.341 0.24
54 HAF H H23 N N N 0 -1.949 2.013 0.277



9J5 : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAV CAU C C sing 1.51 N N
2 CAZ CAY C C sing 1.53 N N
3 OBD CBE O C sing 1.43 N N
4 OBD CAP O C sing 1.36 N N
5 NAT CAU N C doub 1.31 N Y
6 NAT NAS N N sing 1.29 N Y
7 CAU NAL C N sing 1.36 N Y
8 CAO CAP C C doub 1.38 N Y
9 CAO CAM C C sing 1.39 N Y
10 CAY CAW C C sing 1.53 N N
11 NAS CAK N C doub 1.3 N Y
12 CAP CAQ C C sing 1.39 N Y
13 NAL CAK N C sing 1.36 N Y
14 NAL CAM N C sing 1.39 N N
15 CAK CAJ C C sing 1.51 N N
16 CAM CAN C C doub 1.4 N Y
17 CAQ CAR C C doub 1.37 N Y
18 CAW CAJ C C sing 1.53 N N
19 CAW CAX C C sing 1.51 N N
20 CAJ NAI C N sing 1.47 N N
21 CAN CAR C C sing 1.4 N Y
22 CAN CAH C C sing 1.47 N N
23 CAX OBA C O sing 1.34 N N
24 CAX OBB C O doub 1.21 N N
25 OBA CBC O C sing 1.45 N N
26 NAI CAH N C doub 1.29 N N
27 CAH CAE C C sing 1.48 N N
28 CAE CAD C C doub 1.39 N Y
29 CAE CAF C C sing 1.39 N Y
30 CAD CAC C C sing 1.38 N Y
31 CAF CAG C C doub 1.38 N Y
32 CAC CAB C C doub 1.39 N Y
33 CAG CAB C C sing 1.38 N Y
34 CAB CLA C CL sing 1.74 N N
35 CBC HBC C H sing 1.09 N N
36 CBC HBE C H sing 1.09 N N
37 CBC HBD C H sing 1.09 N N
38 CAW HAY C H sing 1.09 N N
39 CAY HAZ C H sing 1.09 N N
40 CAY HA0 C H sing 1.09 N N
41 CAZ HA2 C H sing 1.09 N N
42 CAZ HA1 C H sing 1.09 N N
43 CAZ HA3 C H sing 1.09 N N
44 CAJ HAJ C H sing 1.09 N N
45 CAV HAX C H sing 1.09 N N
46 CAV HAV C H sing 1.09 N N
47 CAV HAW C H sing 1.09 N N
48 CAO HAO C H sing 1.08 N N
49 CBE HBF C H sing 1.09 N N
50 CBE HBG C H sing 1.09 N N
51 CBE HBH C H sing 1.09 N N
52 CAQ HAQ C H sing 1.08 N N
53 CAR HAR C H sing 1.08 N N
54 CAD HAD C H sing 1.08 N N
55 CAC HAC C H sing 1.08 N N
56 CAG HAG C H sing 1.08 N N
57 CAF HAF C H sing 1.08 N N



9J5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9J5 5o3d Open in New Window Bound ligand 1 1