Chemical Components in the PDB

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9HT : Summary

Code

9HT

One-letter code

X

Molecule name

(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide

Formula

C24 H26 Cl N5 O2

Formal charge

0

Molecular weight

451.949 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
SMILES OpenEye OEToolkits 2.0.6 CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC
Canonical SMILES CACTVS 3.385 CCNC(=O)[C@H](CC)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC

IUPAC InChI

InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1

IUPAC InChI key

CNRGCXBSRCBICF-GCJKJVERSA-N
9HT

wwPDB Information

Atom count

58 (32 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



9HT : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 -0.065 -4.675 -2.506
2 CAN C C2 N N N 0 0.287 -4.466 -1.032
3 NAS N N1 N N N 0 1.049 -3.224 -0.883
4 CAU C C3 N N N 0 1.385 -2.782 0.345
5 OAE O O1 N N N 0 1.136 -3.457 1.322
6 CBD C C4 R N N 0 2.071 -1.45 0.506
7 CAO C C5 N N N 0 3.581 -1.664 0.622
8 CAB C C6 N N N 0 4.119 -2.227 -0.695
9 CBE C C7 S N N 0 1.555 -0.76 1.77
10 NAP N N2 N N N 0 0.101 -0.584 1.682
11 CBC C C8 N Y N 0 2.177 0.608 1.895
12 NAR N N3 N Y N 0 2.927 1.052 2.862
13 NAQ N N4 N Y N 0 3.235 2.283 2.641
14 CAY C C9 N Y N 0 2.704 2.678 1.513
15 CAD C C10 N N N 0 2.811 4.053 0.905
16 NBF N N5 N Y N 0 2.037 1.614 0.996
17 CBB C C11 N Y N 0 1.371 1.534 -0.229
18 CAL C C12 N Y N 0 1.894 2.235 -1.311
19 CAI C C13 N Y N 0 1.293 2.162 -2.55
20 CAX C C14 N Y N 0 0.158 1.382 -2.725
21 OAT O O2 N N N 0 -0.425 1.298 -3.951
22 CAC C C15 N N N 0 0.184 2.038 -5.011
23 CAM C C16 N Y N 0 -0.38 0.692 -1.657
24 CBA C C17 N Y N 0 0.212 0.771 -0.388
25 CAV C C18 N N N 0 -0.448 0.079 0.724
26 CAZ C C19 N Y N 0 -1.927 0.15 0.748
27 CAJ C C20 N Y N 0 -2.667 -0.85 1.379
28 CAG C C21 N Y N 0 -4.044 -0.778 1.399
29 CAW C C22 N Y N 0 -4.693 0.285 0.793
30 CL CL CL1 N N N 0 -6.427 0.368 0.82
31 CAH C C23 N Y N 0 -3.964 1.281 0.166
32 CAK C C24 N Y N 0 -2.586 1.222 0.145
33 HAA H H1 N N N 0 0.851 -4.738 -3.093
34 HAB H H2 N N N 0 -0.632 -5.599 -2.617
35 HBF H H6 N N N 0 1.312 -2.719 -1.668
36 HAC H H3 N N N 0 -0.666 -3.836 -2.858
37 HAT H H4 N N N 0 -0.629 -4.403 -0.444
38 HAU H H5 N N N 0 0.888 -5.305 -0.68
39 HBD H H7 N N N 0 1.858 -0.825 -0.362
40 HAW H H8 N N N 0 4.068 -0.712 0.836
41 HAV H H9 N N N 0 3.787 -2.367 1.429
42 HAD H H10 N N N 0 3.621 -3.17 -0.918
43 HAF H H11 N N N 0 3.927 -1.516 -1.499
44 HAE H H12 N N N 0 5.193 -2.395 -0.607
45 HBE H H13 N N N 0 1.803 -1.36 2.645
46 HAJ H H14 N N N 0 3.687 4.096 0.257
47 HAK H H15 N N N 0 1.916 4.262 0.319
48 HAL H H16 N N N 0 2.909 4.795 1.697
49 HAR H H17 N N N 0 2.778 2.841 -1.179
50 HAO H H18 N N N 0 1.705 2.712 -3.383
51 HAG H H19 N N N 0 -0.379 1.883 -5.931
52 HAH H H20 N N N 0 0.185 3.098 -4.76
53 HAI H H21 N N N 0 1.209 1.696 -5.15
54 HAS H H22 N N N 0 -1.262 0.086 -1.8
55 HAP H H23 N N N 0 -2.161 -1.68 1.851
56 HAM H H24 N N N 0 -4.617 -1.553 1.887
57 HAN H H25 N N N 0 -4.475 2.108 -0.305
58 HAQ H H26 N N N 0 -2.018 2.0 -0.344



9HT : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL CAW CL C sing 1.74 N N
2 CAW CAG C C doub 1.39 N Y
3 CAW CAH C C sing 1.38 N Y
4 CAG CAJ C C sing 1.38 N Y
5 CAH CAK C C doub 1.38 N Y
6 CAJ CAZ C C doub 1.39 N Y
7 CAK CAZ C C sing 1.4 N Y
8 CAZ CAV C C sing 1.48 N N
9 CAN CAA C C sing 1.53 N N
10 CAN NAS C N sing 1.46 N N
11 NAS CAU N C sing 1.35 N N
12 CAV NAP C N doub 1.29 N N
13 CAV CBA C C sing 1.47 N N
14 NAP CBE N C sing 1.47 N N
15 CAU OAE C O doub 1.21 N N
16 CAU CBD C C sing 1.51 N N
17 CAM CBA C C doub 1.4 N Y
18 CAM CAX C C sing 1.38 N Y
19 CBA CBB C C sing 1.4 N Y
20 CBD CBE C C sing 1.53 N N
21 CBD CAO C C sing 1.53 N N
22 OAT CAX O C sing 1.36 N N
23 OAT CAC O C sing 1.43 N N
24 CBE CBC C C sing 1.51 N N
25 CAX CAI C C doub 1.39 N Y
26 CBC NBF C N sing 1.36 N Y
27 CBC NAR C N doub 1.3 N Y
28 CBB NBF C N sing 1.4 N N
29 CBB CAL C C doub 1.39 N Y
30 CAO CAB C C sing 1.53 N N
31 NBF CAY N C sing 1.36 N Y
32 NAR NAQ N N sing 1.29 N Y
33 CAI CAL C C sing 1.38 N Y
34 NAQ CAY N C doub 1.31 N Y
35 CAY CAD C C sing 1.51 N N
36 CAA HAA C H sing 1.09 N N
37 CAA HAB C H sing 1.09 N N
38 CAA HAC C H sing 1.09 N N
39 CAN HAT C H sing 1.09 N N
40 CAN HAU C H sing 1.09 N N
41 NAS HBF N H sing 0.97 N N
42 CBD HBD C H sing 1.09 N N
43 CAO HAW C H sing 1.09 N N
44 CAO HAV C H sing 1.09 N N
45 CAB HAD C H sing 1.09 N N
46 CAB HAF C H sing 1.09 N N
47 CAB HAE C H sing 1.09 N N
48 CBE HBE C H sing 1.09 N N
49 CAD HAJ C H sing 1.09 N N
50 CAD HAK C H sing 1.09 N N
51 CAD HAL C H sing 1.09 N N
52 CAL HAR C H sing 1.08 N N
53 CAI HAO C H sing 1.08 N N
54 CAC HAG C H sing 1.09 N N
55 CAC HAH C H sing 1.09 N N
56 CAC HAI C H sing 1.09 N N
57 CAM HAS C H sing 1.08 N N
58 CAJ HAP C H sing 1.08 N N
59 CAG HAM C H sing 1.08 N N
60 CAH HAN C H sing 1.08 N N
61 CAK HAQ C H sing 1.08 N N



9HT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9HT 5o3f Open in New Window Bound ligand 1 1