Chemical Components in the PDB

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3RX : Summary

Code

3RX

One-letter code

X

Molecule name

N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
OpenEye OEToolkits 1.7.2 N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine

Formula

C22 H38 N2

Formal charge

0

Molecular weight

330.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=C\CCC(=C\CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C
SMILES CACTVS 3.370 CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
SMILES OpenEye OEToolkits 1.7.2 CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C
Canonical SMILES CACTVS 3.370 CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC(C2)CC1C3
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C

IUPAC InChI

InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22-

IUPAC InChI key

JFIBVDBTCDTBRH-QMMKEILMSA-N
3RX

wwPDB Information

Atom count

62 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-11

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned



3RX : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 -6.002 2.671 0.508
2 CAB C CAB N N N 0 -8.576 2.587 0.079
3 CAC C CAC N N N 0 -3.986 -2.621 -1.408
4 CAD C CAD N N N 0 -7.092 0.743 -0.519
5 CAE C CAE N N N 0 -3.401 -1.674 0.765
6 CAF C CAF N N N 0 -5.723 0.136 -0.692
7 CAG C CAG N N N 0 -1.997 -2.175 0.541
8 CAH C CAH N N N 0 0.336 -1.525 0.53
9 CAI C CAI N N N 0 1.295 -0.353 0.747
10 CAJ C CAJ N N N 0 -5.677 -1.225 0.007
11 CAK C CAK N N N 0 6.625 0.758 -1.076
12 CAL C CAL N N N 0 4.751 2.244 -0.352
13 CAM C CAM N N N 0 4.269 0.18 -1.676
14 CAN C CAN N N N 0 5.983 0.874 1.336
15 CAO C CAO N N N 0 5.501 -1.19 0.012
16 NAP N NAP N N N 0 -1.046 -1.073 0.741
17 NAQ N NAQ N N N 0 2.676 -0.806 0.536
18 CAR C CAR N N N 0 -7.217 1.94 -0.003
19 CAS C CAS N N N 0 -4.309 -1.832 -0.165
20 CAT C CAT N N N 0 6.117 1.674 0.039
21 CAU C CAU N N N 0 5.635 -0.389 -1.285
22 CAV C CAV N N N 0 3.761 1.097 -0.561
23 CAW C CAW N N N 0 4.992 -0.274 1.127
24 CAX C CAX N N N 0 3.627 0.296 0.736
25 HAA H HAA N N N 0 -6.304 3.635 0.917
26 HAAA H HAAA N N N 0 -5.524 2.079 1.288
27 HAAB H HAAB N N N 0 -5.301 2.828 -0.312
28 HAB H HAB N N N 0 -8.482 3.573 0.534
29 HABA H HABA N N N 0 -8.992 2.688 -0.923
30 HABB H HABB N N N 0 -9.236 1.969 0.687
31 HAC H HAC N N N 0 -3.627 -3.611 -1.127
32 HACA H HACA N N N 0 -4.883 -2.719 -2.02
33 HACB H HACB N N N 0 -3.214 -2.102 -1.977
34 HAD H HAD N N N 0 -7.97 0.191 -0.821
35 HAE H HAE N N N 0 -3.657 -1.184 1.693
36 HAF H HAF N N N 0 -5.515 0.006 -1.753
37 HAFA H HAFA N N N 0 -4.976 0.795 -0.252
38 HAG H HAG N N N 0 -1.78 -2.975 1.247
39 HAGA H HAGA N N N 0 -1.905 -2.554 -0.477
40 HAH H HAH N N N 0 0.444 -1.9 -0.488
41 HAHA H HAHA N N N 0 0.569 -2.322 1.237
42 HAI H HAI N N N 0 1.061 0.443 0.04
43 HAIA H HAIA N N N 0 1.186 0.021 1.765
44 HAJ H HAJ N N N 0 -5.886 -1.095 1.069
45 HAJA H HAJA N N N 0 -6.426 -1.884 -0.433
46 HAK H HAK N N N 0 6.72 1.328 -2.0
47 HAKA H HAKA N N N 0 7.598 0.352 -0.798
48 HAL H HAL N N N 0 4.389 2.897 0.442
49 HALA H HALA N N N 0 4.847 2.814 -1.276
50 HAM H HAM N N N 0 4.365 0.751 -2.599
51 HAMA H HAMA N N N 0 3.564 -0.637 -1.824
52 HAN H HAN N N N 0 6.956 0.468 1.614
53 HANA H HANA N N N 0 5.621 1.526 2.13
54 HAO H HAO N N N 0 4.795 -2.007 -0.137
55 HAOA H HAOA N N N 0 6.473 -1.596 0.29
56 HNAP H HNAP N N N 0 -1.266 -0.292 0.142
57 HNAQ H HNAQ N N N 0 2.897 -1.587 1.135
58 HAT H HAT N N N 0 6.822 2.492 0.187
59 HAU H HAU N N N 0 5.997 -1.042 -2.079
60 HAV H HAV N N N 0 2.788 1.502 -0.839
61 HAW H HAW N N N 0 4.897 -0.844 2.051
62 HAX H HAX N N N 0 3.265 0.949 1.531



3RX : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAR CAA C C sing 1.51 N N
2 CAA HAA C H sing 1.09 N N
3 CAA HAAA C H sing 1.09 N N
4 CAA HAAB C H sing 1.09 N N
5 CAB CAR C C sing 1.51 N N
6 CAB HAB C H sing 1.09 N N
7 CAB HABA C H sing 1.09 N N
8 CAB HABB C H sing 1.09 N N
9 CAS CAC C C sing 1.51 N N
10 CAC HAC C H sing 1.09 N N
11 CAC HACA C H sing 1.09 N N
12 CAC HACB C H sing 1.09 N N
13 CAR CAD C C doub 1.31 E N
14 CAF CAD C C sing 1.51 N N
15 CAD HAD C H sing 1.08 N N
16 CAE CAG C C sing 1.51 N N
17 CAE CAS C C doub 1.31 N N
18 CAE HAE C H sing 1.08 N N
19 CAF CAJ C C sing 1.53 N N
20 CAF HAF C H sing 1.09 N N
21 CAF HAFA C H sing 1.09 N N
22 CAG NAP C N sing 1.47 N N
23 CAG HAG C H sing 1.09 N N
24 CAG HAGA C H sing 1.09 N N
25 CAH CAI C C sing 1.53 N N
26 CAH NAP C N sing 1.47 N N
27 CAH HAH C H sing 1.09 N N
28 CAH HAHA C H sing 1.09 N N
29 NAQ CAI N C sing 1.47 N N
30 CAI HAI C H sing 1.09 N N
31 CAI HAIA C H sing 1.09 N N
32 CAS CAJ C C sing 1.51 N N
33 CAJ HAJ C H sing 1.09 N N
34 CAJ HAJA C H sing 1.09 N N
35 CAU CAK C C sing 1.53 N N
36 CAK CAT C C sing 1.53 N N
37 CAK HAK C H sing 1.09 N N
38 CAK HAKA C H sing 1.09 N N
39 CAV CAL C C sing 1.53 N N
40 CAT CAL C C sing 1.53 N N
41 CAL HAL C H sing 1.09 N N
42 CAL HALA C H sing 1.09 N N
43 CAU CAM C C sing 1.53 N N
44 CAM CAV C C sing 1.53 N N
45 CAM HAM C H sing 1.09 N N
46 CAM HAMA C H sing 1.09 N N
47 CAW CAN C C sing 1.53 N N
48 CAN CAT C C sing 1.53 N N
49 CAN HAN C H sing 1.09 N N
50 CAN HANA C H sing 1.09 N N
51 CAO CAU C C sing 1.53 N N
52 CAO CAW C C sing 1.53 N N
53 CAO HAO C H sing 1.09 N N
54 CAO HAOA C H sing 1.09 N N
55 NAP HNAP N H sing 1.01 N N
56 NAQ CAX N C sing 1.47 N N
57 NAQ HNAQ N H sing 1.01 N N
58 CAT HAT C H sing 1.09 N N
59 CAU HAU C H sing 1.09 N N
60 CAX CAV C C sing 1.53 N N
61 CAV HAV C H sing 1.09 N N
62 CAW CAX C C sing 1.53 N N
63 CAW HAW C H sing 1.09 N N
64 CAX HAX C H sing 1.09 N N



3RX : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
3RX 4ea1 Open in New Window Bound ligand 1 1
3RX 6ajg Open in New Window Bound ligand 1 1