|
0YV : Summary
Code
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0YV
|
One-letter code
|
X
|
Molecule name
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2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine
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Systematic names
|
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Formula
|
C26 H22 Br2 N2
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Formal charge
|
0
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Molecular weight
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522.274 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Brc3cc(C#Cc2cccc(C#Cc1cc(cc(Br)c1)CCN)c2)cc(c3)CCN |
SMILES
|
CACTVS |
3.370 |
NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN |
Canonical SMILES
|
CACTVS |
3.370 |
NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN |
|
IUPAC InChI | InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)8-10-29)6-4-19-2-1-3-20(12-19)5-7-22-14-24(9-11-30)18-26(28)16-22/h1-3,12-18H,8-11,29-30H2 |
IUPAC InChI key | JSVQCKAPBSOZCB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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52 (30 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
|
No
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Standard parent
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Not Assigned
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Defined at
|
2012-09-18
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Last modified at
|
2012-12-14
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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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|
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0YV : Atoms of Molecule
Total Number of Atoms: 52
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
NAA |
N |
NAA |
N |
N |
N |
0 |
5.981 |
5.388 |
1.289 |
2 |
CAS |
C |
CAS |
N |
N |
N |
0 |
5.969 |
3.919 |
1.291 |
3 |
CAU |
C |
CAU |
N |
N |
N |
0 |
5.931 |
3.407 |
-0.15 |
4 |
CBC |
C |
CBC |
N |
Y |
N |
0 |
5.918 |
1.9 |
-0.148 |
5 |
CAQ |
C |
CAQ |
N |
Y |
N |
0 |
4.717 |
1.222 |
-0.119 |
6 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
7.111 |
1.2 |
-0.18 |
7 |
CAW |
C |
CAW |
N |
Y |
N |
0 |
7.109 |
-0.185 |
-0.178 |
8 |
BRC |
BR |
BRC |
N |
N |
N |
0 |
8.746 |
-1.131 |
-0.222 |
9 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
5.915 |
-0.876 |
-0.143 |
10 |
CBA |
C |
CBA |
N |
Y |
N |
0 |
4.707 |
-0.175 |
-0.117 |
11 |
CAG |
C |
CAG |
N |
N |
N |
0 |
3.464 |
-0.885 |
-0.081 |
12 |
CAE |
C |
CAE |
N |
N |
N |
0 |
2.444 |
-1.467 |
-0.051 |
13 |
CAY |
C |
CAY |
N |
Y |
N |
0 |
1.202 |
-2.177 |
-0.015 |
14 |
CAP |
C |
CAP |
N |
Y |
N |
0 |
-0.004 |
-1.476 |
0.012 |
15 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
1.193 |
-3.576 |
-0.012 |
16 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
-0.005 |
-4.262 |
0.017 |
17 |
CAK |
C |
CAK |
N |
Y |
N |
0 |
-1.202 |
-3.574 |
0.043 |
18 |
CAZ |
C |
CAZ |
N |
Y |
N |
0 |
-1.209 |
-2.176 |
0.047 |
19 |
CAF |
C |
CAF |
N |
N |
N |
0 |
-2.452 |
-1.465 |
0.075 |
20 |
CAH |
C |
CAH |
N |
N |
N |
0 |
-3.47 |
-0.882 |
0.097 |
21 |
CBB |
C |
CBB |
N |
Y |
N |
0 |
-4.713 |
-0.17 |
0.125 |
22 |
CAR |
C |
CAR |
N |
Y |
N |
0 |
-4.722 |
1.227 |
0.129 |
23 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
-5.922 |
-0.87 |
0.143 |
24 |
CAX |
C |
CAX |
N |
Y |
N |
0 |
-7.116 |
-0.178 |
0.17 |
25 |
BRD |
BR |
BRD |
N |
N |
N |
0 |
-8.754 |
-1.122 |
0.194 |
26 |
CAO |
C |
CAO |
N |
Y |
N |
0 |
-7.116 |
1.207 |
0.179 |
27 |
CBD |
C |
CBD |
N |
Y |
N |
0 |
-5.923 |
1.906 |
0.156 |
28 |
CAV |
C |
CAV |
N |
N |
N |
0 |
-5.934 |
3.413 |
0.16 |
29 |
CAT |
C |
CAT |
N |
N |
N |
0 |
-5.968 |
3.926 |
-1.281 |
30 |
NAB |
N |
NAB |
N |
N |
N |
0 |
-5.979 |
5.395 |
-1.277 |
31 |
H1 |
H |
H1 |
N |
N |
N |
0 |
6.006 |
5.751 |
2.23 |
32 |
H2 |
H |
H2 |
N |
N |
N |
0 |
6.753 |
5.742 |
0.744 |
33 |
H4 |
H |
H4 |
N |
N |
N |
0 |
6.867 |
3.549 |
1.785 |
34 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.088 |
3.564 |
1.826 |
35 |
H6 |
H |
H6 |
N |
N |
N |
0 |
5.032 |
3.777 |
-0.644 |
36 |
H7 |
H |
H7 |
N |
N |
N |
0 |
6.812 |
3.762 |
-0.685 |
37 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.787 |
1.77 |
-0.098 |
38 |
H9 |
H |
H9 |
N |
N |
N |
0 |
8.048 |
1.736 |
-0.207 |
39 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.914 |
-1.956 |
-0.141 |
40 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.003 |
-0.396 |
0.005 |
41 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.125 |
-4.12 |
-0.032 |
42 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-0.005 |
-5.342 |
0.014 |
43 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.135 |
-4.118 |
0.065 |
44 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.791 |
1.774 |
0.111 |
45 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-5.923 |
-1.95 |
0.135 |
46 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-8.053 |
1.743 |
0.2 |
47 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-6.816 |
3.768 |
0.693 |
48 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-5.036 |
3.781 |
0.656 |
49 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-5.086 |
3.571 |
-1.814 |
50 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-6.866 |
3.557 |
-1.777 |
51 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-5.189 |
5.761 |
-0.766 |
52 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-6.001 |
5.759 |
-2.218 |
0YV : Chemical Bonds
Total Number of Bonds: 54
0YV : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0YV |
4h2m |
Bound ligand
|
2 |
1 |
|