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9HQ : Summary
Code
|
9HQ
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One-letter code
|
X
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Molecule name
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(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
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Systematic names
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Formula
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C23 H24 Cl N5 O2
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Formal charge
|
0
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Molecular weight
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437.922 Da
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SMILES
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Type | Program | Version | Descriptor |
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 |
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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 |
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wwPDB Information |
Atom count
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55 (31 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-05-24
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Last modified at
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2018-02-09
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Status
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Released
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Obsoleted
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Not Assigned
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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
9HQ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
9HQ |
5o3h |
Bound ligand
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1 |
1 |
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