Chemical Components in the PDB

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0YV : Summary

Code

0YV

One-letter code

X

Molecule name

2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine
OpenEye OEToolkits 1.7.6 2-[3-[2-[3-[2-[3-(2-azanylethyl)-5-bromanyl-phenyl]ethynyl]phenyl]ethynyl]-5-bromanyl-phenyl]ethanamine

Formula

C26 H22 Br2 N2

Formal charge

0

Molecular weight

522.274 Da

SMILES

TypeProgramVersionDescriptor
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
0YV

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-18

Last modified at

2012-12-14

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAI CAK C C doub 1.38 N Y
2 CAI CAJ C C sing 1.38 N Y
3 CAK CAZ C C sing 1.4 N Y
4 CAJ CAY C C doub 1.4 N Y
5 CAZ CAF C C sing 1.43 N N
6 CAZ CAP C C doub 1.39 N Y
7 CAY CAP C C sing 1.4 N Y
8 CAY CAE C C sing 1.43 N N
9 CAF CAH C C trip 1.17 N N
10 CAE CAG C C trip 1.17 N N
11 CAH CBB C C sing 1.43 N N
12 BRC CAW BR C sing 1.89 N N
13 BRD CAX BR C sing 1.89 N N
14 CAM CBB C C doub 1.4 N Y
15 CAM CAX C C sing 1.38 N Y
16 CAG CBA C C sing 1.43 N N
17 CAL CAW C C doub 1.38 N Y
18 CAL CBA C C sing 1.4 N Y
19 CBB CAR C C sing 1.4 N Y
20 CAX CAO C C doub 1.39 N Y
21 CAW CAN C C sing 1.39 N Y
22 CBA CAQ C C doub 1.4 N Y
23 CAR CBD C C doub 1.38 N Y
24 CAO CBD C C sing 1.38 N Y
25 CAN CBC C C doub 1.38 N Y
26 CAQ CBC C C sing 1.38 N Y
27 CBD CAV C C sing 1.51 N N
28 CBC CAU C C sing 1.51 N N
29 CAV CAT C C sing 1.53 N N
30 CAU CAS C C sing 1.53 N N
31 CAT NAB C N sing 1.47 N N
32 CAS NAA C N sing 1.47 N N
33 NAA H1 N H sing 1.01 N N
34 NAA H2 N H sing 1.01 N N
35 CAS H4 C H sing 1.09 N N
36 CAS H5 C H sing 1.09 N N
37 CAU H6 C H sing 1.09 N N
38 CAU H7 C H sing 1.09 N N
39 CAQ H8 C H sing 1.08 N N
40 CAN H9 C H sing 1.08 N N
41 CAL H10 C H sing 1.08 N N
42 CAP H11 C H sing 1.08 N N
43 CAJ H12 C H sing 1.08 N N
44 CAI H13 C H sing 1.08 N N
45 CAK H14 C H sing 1.08 N N
46 CAR H15 C H sing 1.08 N N
47 CAM H16 C H sing 1.08 N N
48 CAO H17 C H sing 1.08 N N
49 CAV H18 C H sing 1.09 N N
50 CAV H19 C H sing 1.09 N N
51 CAT H20 C H sing 1.09 N N
52 CAT H21 C H sing 1.09 N N
53 NAB H22 N H sing 1.01 N N
54 NAB H23 N H sing 1.01 N N



0YV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0YV 4h2m Open in New Window Bound ligand 2 1