Chemical Components in the PDB

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5FW : Summary

Code

5FW

One-letter code

X

Molecule name

ISOPRENALINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

Formula

C11 H17 N O3

Formal charge

0

Molecular weight

211.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)NC[CH](O)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.6.1 CC(C)NCC(c1ccc(c(c1)O)O)O
Canonical SMILES CACTVS 3.352 CC(C)NC[C@H](O)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)NC[C@@H](c1ccc(c(c1)O)O)O

IUPAC InChI

InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1

IUPAC InChI key

JWZZKOKVBUJMES-NSHDSACASA-N
5FW

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



5FW : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAI C CAI N N N 0 5.22 -1.181 0.121
2 CAG C CAG N N N 0 3.97 -0.513 0.696
3 CAJ C CAJ N N N 0 4.359 0.804 1.371
4 NAD N NAD N N N 0 3.017 -0.243 -0.389
5 CAF C CAF N N N 0 1.642 -0.172 0.123
6 CAE C CAE R N N 0 0.68 0.109 -1.034
7 OAA O OAA N N N 0 1.025 1.353 -1.647
8 CAH C CAH N Y N 0 -0.73 0.182 -0.508
9 CAK C CAK N Y N 0 -1.538 -0.939 -0.544
10 CAL C CAL N Y N 0 -1.211 1.368 0.014
11 CAN C CAN N Y N 0 -2.505 1.44 0.498
12 CAO C CAO N Y N 0 -3.321 0.322 0.46
13 OAC O OAC N N N 0 -4.594 0.391 0.936
14 CAM C CAM N Y N 0 -2.835 -0.874 -0.061
15 OAB O OAB N N N 0 -3.632 -1.976 -0.095
16 HAI1 H HAI1 N N N 0 5.927 -1.381 0.926
17 HAI2 H HAI2 N N N 0 4.943 -2.119 -0.36
18 HAI3 H HAI3 N N N 0 5.682 -0.519 -0.612
19 HAG H HAG N N N 0 3.508 -1.174 1.428
20 HAJ1 H HAJ1 N N N 0 4.821 1.466 0.638
21 HAJ2 H HAJ2 N N N 0 3.468 1.28 1.78
22 HAJ3 H HAJ3 N N N 0 5.066 0.604 2.176
23 HAD H HAD N N N 0 3.262 0.601 -0.885
24 HAF1 H HAF1 N N N 0 1.379 -1.121 0.591
25 HAF2 H HAF2 N N N 0 1.569 0.629 0.859
26 HAE H HAE N N N 0 0.753 -0.691 -1.77
27 HAA H HAA N N N 0 0.982 2.112 -1.05
28 HAK H HAK N N N 0 -1.159 -1.866 -0.948
29 HAL H HAL N N N 0 -0.576 2.241 0.044
30 HAN H HAN N N N 0 -2.878 2.368 0.906
31 HAC H HAC N N N 0 -5.248 0.647 0.272
32 HAB H HAB N N N 0 -3.575 -2.527 0.697



5FW : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAI CAG C C sing 1.53 N N
2 CAG CAJ C C sing 1.53 N N
3 CAG NAD C N sing 1.47 N N
4 NAD CAF N C sing 1.47 N N
5 CAF CAE C C sing 1.53 N N
6 CAE OAA C O sing 1.43 N N
7 CAE CAH C C sing 1.51 N N
8 CAH CAK C C sing 1.38 N Y
9 CAH CAL C C doub 1.38 N Y
10 CAK CAM C C doub 1.39 N Y
11 CAL CAN C C sing 1.38 N Y
12 CAN CAO C C doub 1.38 N Y
13 CAO OAC C O sing 1.36 N N
14 CAO CAM C C sing 1.39 N Y
15 CAM OAB C O sing 1.36 N N
16 CAI HAI1 C H sing 1.09 N N
17 CAI HAI2 C H sing 1.09 N N
18 CAI HAI3 C H sing 1.09 N N
19 CAG HAG C H sing 1.09 N N
20 CAJ HAJ1 C H sing 1.09 N N
21 CAJ HAJ2 C H sing 1.09 N N
22 CAJ HAJ3 C H sing 1.09 N N
23 NAD HAD N H sing 1.01 N N
24 CAF HAF1 C H sing 1.09 N N
25 CAF HAF2 C H sing 1.09 N N
26 CAE HAE C H sing 1.09 N N
27 OAA HAA O H sing 0.97 N N
28 CAK HAK C H sing 1.08 N N
29 CAL HAL C H sing 1.08 N N
30 CAN HAN C H sing 1.08 N N
31 OAC HAC O H sing 0.97 N N
32 OAB HAB O H sing 0.97 N N



5FW : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
5FW 2y03 Open in New Window Bound ligand 2 1
5FW 4a7t Open in New Window Bound ligand 5 1
5FW 5ytu Open in New Window Bound ligand 1 1
5FW 6h7j Open in New Window Bound ligand 2 1
5FW 7dhr Open in New Window Bound ligand 1 1
5FW 7jjo Open in New Window Bound ligand 1 1
5FW 7s0f Open in New Window Bound ligand 1 1
5FW 7s0g Open in New Window Bound ligand 1 1
5FW 7xjh Open in New Window Bound ligand 1 1