Chemical Components in the PDB

pdbe.org/chem
spacer

10K : Summary

Code

10K

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide
OpenEye OEToolkits 1.7.0 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(4-thiophen-2-ylphenyl)ethanamide

Formula

C18 H17 N3 O S

Formal charge

0

Molecular weight

323.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(nn1)C2CC2)Cc4ccc(c3sccc3)cc4
SMILES CACTVS 3.370 O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4
Canonical SMILES CACTVS 3.370 O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4

IUPAC InChI

InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)

IUPAC InChI key

LQBKAYJFACGUCC-UHFFFAOYSA-N
10K

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-05

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned



10K : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O N N N 0 1.379 -0.372 0.094
2 S S S N Y N 0 -5.412 1.034 -1.128
3 C1 C C1 N Y N 0 -6.671 1.594 -0.036
4 N1 N N1 N N N 0 2.875 -1.99 -0.164
5 C2 C C2 N Y N 0 -6.38 1.227 1.215
6 N2 N N2 N Y N 0 5.251 -1.395 -0.073
7 C3 C C3 N Y N 0 -5.203 0.52 1.358
8 N3 N N3 N Y N 0 5.973 -0.21 0.113
9 C4 C C4 N Y N 0 -4.53 0.31 0.21
10 C5 C C5 N Y N 0 -3.248 -0.417 0.093
11 C6 C C6 N Y N 0 -2.642 -0.573 -1.155
12 C7 C C7 N Y N 0 -1.445 -1.252 -1.257
13 C8 C C8 N Y N 0 -0.846 -1.778 -0.126
14 C9 C C9 N Y N 0 -1.442 -1.628 1.114
15 C10 C C10 N Y N 0 -2.636 -0.946 1.23
16 C11 C C11 N N N 0 0.46 -2.519 -0.245
17 C12 C C12 N N N 0 1.604 -1.549 -0.093
18 C13 C C13 N Y N 0 3.933 -1.092 -0.023
19 C14 C C14 N Y N 0 5.121 0.771 0.27
20 C15 C C15 N Y N 0 3.828 0.248 0.189
21 C16 C C16 N N N 0 5.475 2.219 0.498
22 C17 C C17 N N N 0 4.374 3.258 0.278
23 C18 C C18 N N N 0 5.522 3.136 -0.726
24 H1 H H1 N N N 0 -7.548 2.152 -0.331
25 HN1 H HN1 N N N 0 3.055 -2.931 -0.313
26 H2 H H2 N N N 0 -7.017 1.467 2.053
27 H3 H H3 N N N 0 -4.85 0.164 2.315
28 H6 H H6 N N N 0 -3.108 -0.163 -2.038
29 H7 H H7 N N N 0 -0.975 -1.373 -2.221
30 H9 H H9 N N N 0 -0.97 -2.041 1.992
31 H10 H H10 N N N 0 -3.098 -0.825 2.199
32 H11 H H11 N N N 0 0.521 -3.277 0.536
33 H11A H H11A N N N 0 0.518 -2.999 -1.222
34 H15 H H15 N N N 0 2.908 0.807 0.279
35 H16 H H16 N N N 0 6.193 2.407 1.296
36 H17 H H17 N N N 0 3.394 2.895 -0.032
37 H17A H H17A N N N 0 4.367 4.13 0.931
38 H18 H H18 N N N 0 6.271 3.928 -0.732
39 H18A H H18A N N N 0 5.298 2.692 -1.696
40 HN2 H HN2 N N N 0 5.628 -2.277 -0.217



10K : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 O C O doub 1.2128161 N N
2 C1 S C S sing 1.7581652 N Y
3 C4 S C S sing 1.7585062 N Y
4 C2 C1 C C doub 1.3358035 N Y
5 C1 H1 C H sing 1.0805174 N N
6 N1 C13 N C sing 1.3948653 N N
7 N1 C12 N C sing 1.3472056 N N
8 N1 HN1 N H sing 0.96957827 N N
9 C2 C3 C C sing 1.3804445 N Y
10 C2 H2 C H sing 1.0796356 N N
11 N2 C13 N C sing 1.3533045 N Y
12 N2 N3 N N sing 1.4000375 N Y
13 C3 C4 C C doub 1.3471944 N Y
14 C3 H3 C H sing 1.0803676 N N
15 N3 C14 N C doub 1.3087834 N Y
16 C4 C5 C C sing 1.4784255 N Y
17 C10 C5 C C doub 1.3954046 N Y
18 C5 C6 C C sing 1.3960931 N Y
19 C6 C7 C C doub 1.3799471 N Y
20 C6 H6 C H sing 1.0793262 N N
21 C8 C7 C C sing 1.3837044 N Y
22 C7 H7 C H sing 1.0792762 N N
23 C9 C8 C C doub 1.3839494 N Y
24 C8 C11 C C sing 1.5062795 N N
25 C10 C9 C C sing 1.3799334 N Y
26 C9 H9 C H sing 1.0789981 N N
27 C10 H10 C H sing 1.080299 N N
28 C11 C12 C C sing 1.507561 N N
29 C11 H11 C H sing 1.090067 N N
30 C11 H11A C H sing 1.0900885 N N
31 C13 C15 C C doub 1.3607237 N Y
32 C14 C15 C C sing 1.3971181 N Y
33 C14 C16 C C sing 1.5079801 N N
34 C15 H15 C H sing 1.080269 N N
35 C16 C18 C C sing 1.5301222 N N
36 C16 C17 C C sing 1.5297457 N N
37 C16 H16 C H sing 1.0898037 N N
38 C18 C17 C C sing 1.5299686 N N
39 C17 H17 C H sing 1.0900775 N N
40 C17 H17A C H sing 1.0894228 N N
41 C18 H18 C H sing 1.0900922 N N
42 C18 H18A C H sing 1.0900514 N N
43 N2 HN2 N H sing 0.9699428 N N



10K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
10K 4ek6 Open in New Window Bound ligand 1 1