Chemical Components in the PDB

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11K : Summary

Code

11K

One-letter code

X

Molecule name

N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}acetamide
OpenEye OEToolkits 1.7.2 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamide

Formula

C20 H26 N4 O2

Formal charge

0

Molecular weight

354.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nnc(c1)C2CC2)Cc4ccc(OCCN3CCCC3)cc4
SMILES CACTVS 3.370 O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4
Canonical SMILES CACTVS 3.370 O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4

IUPAC InChI

InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)

IUPAC InChI key

RBPFQBARVLHLER-UHFFFAOYSA-N
11K

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-05

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



11K : 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 CAB C CAB N Y N 0 -0.681 1.433 1.108
2 CAC C CAC N Y N 0 -0.645 1.331 -1.286
3 CAD C CAD N Y N 0 -1.879 0.744 1.121
4 CAE C CAE N Y N 0 -1.845 0.647 -1.278
5 CAF C CAF N Y N 0 4.614 -0.342 0.066
6 CAG C CAG N N N 0 -7.485 -0.046 1.605
7 CAH C CAH N N N 0 -8.332 -1.162 0.939
8 CAI C CAI N N N 0 -4.187 -0.703 -1.329
9 CAJ C CAJ N N N 0 7.463 -2.705 0.978
10 CAK C CAK N N N 0 7.5 -2.761 -0.551
11 CAL C CAL N N N 0 -6.13 -0.202 0.869
12 CAM C CAM N N N 0 -7.836 -1.151 -0.522
13 CAN C CAN N N N 0 -5.504 -1.452 -1.117
14 CAO C CAO N N N 0 1.237 2.485 -0.107
15 CAT C CAT N N N 0 2.385 1.511 -0.047
16 CAU C CAU N Y N 0 -0.066 1.728 -0.095
17 CAV C CAV N Y N 0 -2.464 0.35 -0.073
18 CAW C CAW N Y N 0 4.722 1.057 0.0080
19 CAX C CAX N Y N 0 5.865 -0.853 0.107
20 CAY C CAY N N N 0 6.224 -2.316 0.169
21 HAB H HAB N N N 0 -0.228 1.744 2.037
22 HAC H HAC N N N 0 -0.162 1.563 -2.224
23 HAD H HAD N N N 0 -2.359 0.513 2.061
24 HAE H HAE N N N 0 -2.301 0.345 -2.209
25 HAF H HAF N N N 0 3.694 -0.909 0.077
26 HAG H HAG N N N 0 -7.919 0.937 1.42
27 HAGA H HAGA N N N 0 -7.372 -0.227 2.674
28 HAH H HAH N N N 0 -8.134 -2.127 1.406
29 HAHA H HAHA N N N 0 -9.394 -0.92 0.988
30 HAI H HAI N N N 0 -3.481 -1.35 -1.851
31 HAIA H HAIA N N N 0 -4.369 0.191 -1.925
32 HAJ H HAJ N N N 0 7.435 -3.653 1.515
33 HAJA H HAJA N N N 0 8.018 -1.904 1.466
34 HAK H HAK N N N 0 8.079 -1.996 -1.069
35 HAKA H HAKA N N N 0 7.497 -3.745 -1.019
36 HAL H HAL N N N 0 -5.545 -1.005 1.317
37 HALA H HALA N N N 0 -5.573 0.735 0.898
38 HAM H HAM N N N 0 -8.512 -0.558 -1.138
39 HAMA H HAMA N N N 0 -7.782 -2.171 -0.903
40 HAN H HAN N N N 0 -5.338 -2.296 -0.448
41 HANA H HANA N N N 0 -5.874 -1.814 -2.076
42 HAO H HAO N N N 0 1.279 3.149 0.756
43 HAOA H HAOA N N N 0 1.307 3.074 -1.022
44 HAY H HAY N N N 0 5.381 -3.007 0.175
45 HN1 H HN1 N N N 0 7.702 0.108 0.09
46 HN3 H HN3 N N N 0 3.829 2.917 -0.085
47 N1 N N1 N Y N 0 6.735 0.178 0.076
48 N2 N N2 N Y N 0 5.997 1.367 0.014
49 N3 N N3 N N N 0 3.654 1.964 -0.047
50 N4 N N4 N N N 0 -6.493 -0.543 -0.522
51 OAA O OAA N N N 0 2.166 0.318 0.0
52 OAS O OAS N N N 0 -3.642 -0.328 -0.062



11K : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N2 N1 N N sing 1.4 N Y
2 N1 CAX N C sing 1.35 N Y
3 N2 CAW N C doub 1.31 N Y
4 N3 CAW N C sing 1.4 N N
5 N3 CAT N C sing 1.35 N N
6 N3 HN3 N H sing 0.97 N N
7 CAL N4 C N sing 1.48 N N
8 N4 CAM N C sing 1.47 N N
9 N4 CAN N C sing 1.47 N N
10 CAT OAA C O doub 1.21 N N
11 CAD CAB C C doub 1.38 N Y
12 CAB CAU C C sing 1.38 N Y
13 CAB HAB C H sing 1.08 N N
14 CAE CAC C C sing 1.38 N Y
15 CAU CAC C C doub 1.38 N Y
16 CAC HAC C H sing 1.08 N N
17 CAD CAV C C sing 1.39 N Y
18 CAD HAD C H sing 1.08 N N
19 CAV CAE C C doub 1.39 N Y
20 CAE HAE C H sing 1.08 N N
21 CAW CAF C C sing 1.4 N Y
22 CAX CAF C C doub 1.35 N Y
23 CAF HAF C H sing 1.08 N N
24 CAG CAH C C sing 1.55 N N
25 CAG CAL C C sing 1.55 N N
26 CAG HAG C H sing 1.09 N N
27 CAG HAGA C H sing 1.09 N N
28 CAH CAM C C sing 1.54 N N
29 CAH HAH C H sing 1.09 N N
30 CAH HAHA C H sing 1.09 N N
31 CAN CAI C C sing 1.53 N N
32 OAS CAI O C sing 1.43 N N
33 CAI HAI C H sing 1.09 N N
34 CAI HAIA C H sing 1.09 N N
35 CAY CAJ C C sing 1.53 N N
36 CAK CAJ C C sing 1.53 N N
37 CAJ HAJ C H sing 1.09 N N
38 CAJ HAJA C H sing 1.09 N N
39 CAY CAK C C sing 1.53 N N
40 CAK HAK C H sing 1.09 N N
41 CAK HAKA C H sing 1.09 N N
42 CAL HAL C H sing 1.09 N N
43 CAL HALA C H sing 1.09 N N
44 CAM HAM C H sing 1.09 N N
45 CAM HAMA C H sing 1.09 N N
46 CAN HAN C H sing 1.09 N N
47 CAN HANA C H sing 1.09 N N
48 CAU CAO C C sing 1.51 N N
49 CAO CAT C C sing 1.51 N N
50 CAO HAO C H sing 1.09 N N
51 CAO HAOA C H sing 1.09 N N
52 OAS CAV O C sing 1.36 N N
53 CAX CAY C C sing 1.51 N N
54 CAY HAY C H sing 1.09 N N
55 N1 HN1 N H sing 0.97 N N



11K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
11K 4fkj Open in New Window Bound ligand 1 1