Chemical Components in the PDB

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9HQ : Summary

Code

9HQ

One-letter code

X

Molecule name

(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]-~{N}-ethyl-propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (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]-~{N}-ethyl-propanamide

Formula

C23 H24 Cl N5 O2

Formal charge

0

Molecular weight

437.922 Da

SMILES

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

IUPAC InChI

InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1

IUPAC InChI key

SWPWVZYAERLDQC-XCLFUZPHSA-N
9HQ

wwPDB Information

Atom count

55 (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



9HQ : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBE C C1 N N N 0 1.592 5.401 2.836
2 CBD C C2 N N N 0 0.972 4.892 1.534
3 NAZ N N1 N N N 0 1.613 3.632 1.148
4 CAX C C3 N N N 0 1.226 2.995 0.025
5 OBA O O1 N N N 0 0.347 3.465 -0.666
6 CAW C C4 R N N 0 1.886 1.7 -0.372
7 CAY C C5 N N N 0 3.384 1.933 -0.577
8 CAJ C C6 S N N 0 1.266 1.19 -1.675
9 NAI N N2 N N N 0 -0.163 0.926 -1.475
10 CAK C C7 N Y N 0 1.921 -0.106 -2.079
11 NAS N N3 N Y N 0 2.582 -0.352 -3.174
12 NAT N N4 N Y N 0 2.957 -1.585 -3.185
13 CAU C C8 N Y N 0 2.562 -2.18 -2.09
14 CAV C C9 N N N 0 2.783 -3.626 -1.725
15 NAL N N5 N Y N 0 1.914 -1.247 -1.344
16 CAM C C10 N Y N 0 1.378 -1.395 -0.064
17 CAO C C11 N Y N 0 2.036 -2.227 0.832
18 CAP C C12 N Y N 0 1.561 -2.38 2.125
19 OBB O O2 N N N 0 2.209 -3.197 2.995
20 CBC C C13 N N N 0 1.663 -3.307 4.311
21 CAQ C C14 N Y N 0 0.421 -1.696 2.53
22 CAR C C15 N Y N 0 -0.246 -0.881 1.647
23 CAN C C16 N Y N 0 0.213 -0.729 0.329
24 CAH C C17 N N N 0 -0.584 0.093 -0.587
25 CAE C C18 N Y N 0 -2.054 -0.053 -0.478
26 CAD C C19 N Y N 0 -2.892 0.991 -0.87
27 CAC C C20 N Y N 0 -4.26 0.85 -0.766
28 CAB C C21 N Y N 0 -4.802 -0.326 -0.275
29 CLA CL CL1 N N N 0 -6.525 -0.494 -0.142
30 CAG C C22 N Y N 0 -3.975 -1.365 0.115
31 CAF C C23 N Y N 0 -2.606 -1.237 0.011
32 HBJ H H1 N N N 0 1.443 4.662 3.623
33 HBI H H2 N N N 0 2.659 5.567 2.69
34 HBH H H3 N N N 0 1.114 6.338 3.124
35 HBG H H4 N N N 0 -0.095 4.726 1.68
36 HBF H H5 N N N 0 1.12 5.631 0.747
37 HBK H H6 N N N 0 2.317 3.257 1.7
38 HAY H H7 N N N 0 1.738 0.961 0.414
39 HA1 H H8 N N N 0 3.533 2.672 -1.364
40 HA0 H H9 N N N 0 3.826 2.296 0.351
41 HAZ H H10 N N N 0 3.862 0.996 -0.865
42 HAJ H H11 N N N 0 1.399 1.932 -2.462
43 HAX H H12 N N N 0 3.722 -3.724 -1.181
44 HAV H H13 N N N 0 1.961 -3.971 -1.096
45 HAW H H14 N N N 0 2.824 -4.228 -2.632
46 HAO H H15 N N N 0 2.923 -2.758 0.52
47 HBC H H16 N N N 0 1.653 -2.324 4.784
48 HBD H H17 N N N 0 0.645 -3.691 4.251
49 HBE H H18 N N N 0 2.274 -3.988 4.903
50 HAQ H H19 N N N 0 0.057 -1.805 3.541
51 HAR H H20 N N N 0 -1.13 -0.353 1.969
52 HAD H H21 N N N 0 -2.47 1.909 -1.253
53 HAC H H22 N N N 0 -4.91 1.658 -1.069
54 HAG H H23 N N N 0 -4.403 -2.28 0.498
55 HAF H H24 N N N 0 -1.961 -2.049 0.316



9HQ : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CLA CAB CL C sing 1.74 N N
2 CAB CAG C C doub 1.38 N Y
3 CAB CAC C C sing 1.38 N Y
4 CAG CAF C C sing 1.38 N Y
5 CAC CAD C C doub 1.38 N Y
6 CAF CAE C C doub 1.39 N Y
7 CAD CAE C C sing 1.39 N Y
8 CAE CAH C C sing 1.48 N N
9 CBD CBE C C sing 1.53 N N
10 CBD NAZ C N sing 1.47 N N
11 NAZ CAX N C sing 1.35 N N
12 CAH NAI C N doub 1.29 N N
13 CAH CAN C C sing 1.47 N N
14 NAI CAJ N C sing 1.47 N N
15 OBA CAX O C doub 1.21 N N
16 CAR CAN C C doub 1.4 N Y
17 CAR CAQ C C sing 1.37 N Y
18 CAX CAW C C sing 1.51 N N
19 CAN CAM C C sing 1.4 N Y
20 CAQ CAP C C doub 1.39 N Y
21 CAJ CAW C C sing 1.53 N N
22 CAJ CAK C C sing 1.51 N N
23 CAW CAY C C sing 1.53 N N
24 CAM NAL C N sing 1.4 N N
25 CAM CAO C C doub 1.39 N Y
26 CAK NAL C N sing 1.36 N Y
27 CAK NAS C N doub 1.3 N Y
28 CAP CAO C C sing 1.39 N Y
29 CAP OBB C O sing 1.36 N N
30 NAL CAU N C sing 1.36 N Y
31 NAS NAT N N sing 1.29 N Y
32 CBC OBB C O sing 1.43 N N
33 CAU NAT C N doub 1.31 N Y
34 CAU CAV C C sing 1.51 N N
35 CBE HBJ C H sing 1.09 N N
36 CBE HBI C H sing 1.09 N N
37 CBE HBH C H sing 1.09 N N
38 CBD HBG C H sing 1.09 N N
39 CBD HBF C H sing 1.09 N N
40 NAZ HBK N H sing 0.97 N N
41 CAW HAY C H sing 1.09 N N
42 CAY HA1 C H sing 1.09 N N
43 CAY HA0 C H sing 1.09 N N
44 CAY HAZ C H sing 1.09 N N
45 CAJ HAJ C H sing 1.09 N N
46 CAV HAX C H sing 1.09 N N
47 CAV HAV C H sing 1.09 N N
48 CAV HAW C H sing 1.09 N N
49 CAO HAO C H sing 1.08 N N
50 CBC HBC C H sing 1.09 N N
51 CBC HBD C H sing 1.09 N N
52 CBC HBE C H sing 1.09 N N
53 CAQ HAQ C H sing 1.08 N N
54 CAR HAR C H sing 1.08 N N
55 CAD HAD C H sing 1.08 N N
56 CAC HAC C H sing 1.08 N N
57 CAG HAG C H sing 1.08 N N
58 CAF HAF C H sing 1.08 N N



9HQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9HQ 5o3h Open in New Window Bound ligand 1 1