Chemical Components in the PDB

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



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 1.21 N N
2 C1 S C S sing 1.76 N Y
3 C4 S C S sing 1.76 N Y
4 C2 C1 C C doub 1.34 N Y
5 C1 H1 C H sing 1.08 N N
6 N1 C13 N C sing 1.39 N N
7 N1 C12 N C sing 1.35 N N
8 N1 HN1 N H sing 0.97 N N
9 C2 C3 C C sing 1.38 N Y
10 C2 H2 C H sing 1.08 N N
11 N2 C13 N C sing 1.35 N Y
12 N2 N3 N N sing 1.4 N Y
13 C3 C4 C C doub 1.35 N Y
14 C3 H3 C H sing 1.08 N N
15 N3 C14 N C doub 1.31 N Y
16 C4 C5 C C sing 1.48 N Y
17 C10 C5 C C doub 1.4 N Y
18 C5 C6 C C sing 1.4 N Y
19 C6 C7 C C doub 1.38 N Y
20 C6 H6 C H sing 1.08 N N
21 C8 C7 C C sing 1.38 N Y
22 C7 H7 C H sing 1.08 N N
23 C9 C8 C C doub 1.38 N Y
24 C8 C11 C C sing 1.51 N N
25 C10 C9 C C sing 1.38 N Y
26 C9 H9 C H sing 1.08 N N
27 C10 H10 C H sing 1.08 N N
28 C11 C12 C C sing 1.51 N N
29 C11 H11 C H sing 1.09 N N
30 C11 H11A C H sing 1.09 N N
31 C13 C15 C C doub 1.36 N Y
32 C14 C15 C C sing 1.4 N Y
33 C14 C16 C C sing 1.51 N N
34 C15 H15 C H sing 1.08 N N
35 C16 C18 C C sing 1.53 N N
36 C16 C17 C C sing 1.53 N N
37 C16 H16 C H sing 1.09 N N
38 C18 C17 C C sing 1.53 N N
39 C17 H17 C H sing 1.09 N N
40 C17 H17A C H sing 1.09 N N
41 C18 H18 C H sing 1.09 N N
42 C18 H18A C H sing 1.09 N N
43 N2 HN2 N H sing 0.97 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