Chemical Components in the PDB

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80A : Summary

Code

80A

One-letter code

X

Molecule name

(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

Systematic names

ProgramVersionName
ACDLabs 10.04 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
OpenEye OEToolkits 1.5.0 (R)-pyridin-4-yl-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

Formula

C18 H22 N2 O2

Formal charge

0

Molecular weight

298.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1)C(O)c2ccncc2)CCN3CCCC3
SMILES CACTVS 3.341 O[CH](c1ccncc1)c2ccc(OCCN3CCCC3)cc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(c2ccncc2)O)OCCN3CCCC3
Canonical SMILES CACTVS 3.341 O[C@@H](c1ccncc1)c2ccc(OCCN3CCCC3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H](c2ccncc2)O)OCCN3CCCC3

IUPAC InChI

InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1

IUPAC InChI key

QQRJWLDQBNAQCC-GOSISDBHSA-N
80A

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



80A : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.153 -0.564 -1.688
2 C2 C C2 N Y N 0 0.221 -0.481 -1.577
3 C3 C C3 N Y N 0 0.847 -0.877 -0.404
4 C4 C C4 N Y N 0 0.089 -1.355 0.656
5 C5 C C5 N Y N 0 -1.285 -1.435 0.54
6 C6 C C6 N Y N 0 -1.906 -1.04 -0.63
7 C7 C C7 R N N 0 -3.405 -1.128 -0.753
8 O8 O O8 N N N 0 -3.875 -2.276 -0.043
9 C9 C C9 N Y N 0 -4.03 0.113 -0.171
10 C14 C C14 N Y N 0 -4.188 0.253 1.199
11 C13 C C13 N Y N 0 -4.766 1.406 1.697
12 N12 N N12 N Y N 0 -5.166 2.365 0.885
13 C11 C C11 N Y N 0 -5.032 2.266 -0.424
14 C10 C C10 N Y N 0 -4.457 1.145 -0.993
15 O15 O O15 N N N 0 2.199 -0.798 -0.293
16 C16 C C16 N N N 0 2.774 -1.223 0.944
17 C17 C C17 N N N 0 4.294 -1.062 0.882
18 N23 N N23 N N N 0 4.631 0.363 0.766
19 C19 C C19 N N N 0 6.079 0.58 0.941
20 C20 C C20 N N N 0 6.59 1.304 -0.322
21 C21 C C21 N N N 0 5.305 1.962 -0.892
22 C22 C C22 N N N 0 4.232 0.896 -0.554
23 H1 H H1 N N N 0 -1.641 -0.251 -2.599
24 H2 H H2 N N N 0 0.809 -0.11 -2.404
25 H4 H H4 N N N 0 0.574 -1.664 1.57
26 H5 H H5 N N N 0 -1.875 -1.807 1.365
27 H7 H H7 N N N 0 -3.679 -1.214 -1.805
28 HO8 H HO8 N N N 0 -3.666 -2.267 0.901
29 H14 H H14 N N N 0 -3.863 -0.529 1.87
30 H13 H H13 N N N 0 -4.892 1.523 2.763
31 H11 H H11 N N N 0 -5.372 3.072 -1.057
32 H10 H H10 N N N 0 -4.346 1.072 -2.065
33 H16 H H16 N N N 0 2.378 -0.615 1.757
34 H16A H H16A N N N 0 2.527 -2.27 1.119
35 H17 H H17 N N N 0 4.741 -1.468 1.79
36 H17A H H17A N N N 0 4.681 -1.598 0.015
37 H19 H H19 N N N 0 6.257 1.2 1.821
38 H19A H H19A N N N 0 6.587 -0.378 1.054
39 H20 H H20 N N N 0 7.328 2.062 -0.061
40 H20A H H20A N N N 0 7.007 0.59 -1.033
41 H21 H H21 N N N 0 5.092 2.904 -0.387
42 H21A H H21A N N N 0 5.385 2.107 -1.969
43 H22 H H22 N N N 0 4.237 0.103 -1.301
44 H22A H H22A N N N 0 3.246 1.357 -0.495



80A : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C6 C C doub 1.38 N Y
2 C1 C2 C C sing 1.38 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C doub 1.39 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C sing 1.39 N Y
7 C3 O15 C O sing 1.36 N N
8 C5 C4 C C doub 1.38 N Y
9 C4 H4 C H sing 1.08 N N
10 C6 C5 C C sing 1.38 N Y
11 C5 H5 C H sing 1.08 N N
12 C7 C6 C C sing 1.51 N N
13 C9 C7 C C sing 1.51 N N
14 O8 C7 O C sing 1.43 N N
15 C7 H7 C H sing 1.09 N N
16 O8 HO8 O H sing 0.97 N N
17 C14 C9 C C doub 1.39 N Y
18 C9 C10 C C sing 1.39 N Y
19 C13 C14 C C sing 1.38 N Y
20 C14 H14 C H sing 1.08 N N
21 C13 N12 C N doub 1.32 N Y
22 C13 H13 C H sing 1.08 N N
23 N12 C11 N C sing 1.32 N Y
24 C11 C10 C C doub 1.38 N Y
25 C11 H11 C H sing 1.08 N N
26 C10 H10 C H sing 1.08 N N
27 C16 O15 C O sing 1.43 N N
28 C16 C17 C C sing 1.53 N N
29 C16 H16 C H sing 1.09 N N
30 C16 H16A C H sing 1.09 N N
31 N23 C17 N C sing 1.47 N N
32 C17 H17 C H sing 1.09 N N
33 C17 H17A C H sing 1.09 N N
34 C22 N23 C N sing 1.48 N N
35 N23 C19 N C sing 1.47 N N
36 C20 C19 C C sing 1.54 N N
37 C19 H19 C H sing 1.09 N N
38 C19 H19A C H sing 1.09 N N
39 C21 C20 C C sing 1.55 N N
40 C20 H20 C H sing 1.09 N N
41 C20 H20A C H sing 1.09 N N
42 C21 C22 C C sing 1.55 N N
43 C21 H21 C H sing 1.09 N N
44 C21 H21A C H sing 1.09 N N
45 C22 H22 C H sing 1.09 N N
46 C22 H22A C H sing 1.09 N N



80A : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
80A 3fum Open in New Window Bound ligand 1 1