Chemical Components in the PDB

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O1S : Summary

Code

O1S

One-letter code

X

Molecule name

6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.7 6-(5-methyl-1~{H}-pyrazol-4-yl)-2-(pyrrolidin-1-ylmethyl)-3~{H}-thieno[3,2-d]pyrimidin-4-one

Formula

C15 H17 N5 O S

Formal charge

0

Molecular weight

315.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)NC4=O)C
SMILES CACTVS 3.385 Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4
Canonical SMILES CACTVS 3.385 Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4

IUPAC InChI

InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)

IUPAC InChI key

MUYIKPWUBQUQAV-UHFFFAOYSA-N
O1S

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-04

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned



O1S : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N3 N N1 N Y N 0 5.445 -1.655 -0.307
2 C6 C C1 N Y N 0 3.635 -2.164 0.831
3 C7 C C2 N Y N 0 3.408 -0.97 0.115
4 C8 C C3 N Y N 0 2.164 -0.17 0.119
5 C10 C C4 N Y N 0 -0.105 0.263 -0.036
6 C13 C C5 N N N 0 -3.765 0.747 -0.329
7 C15 C C6 N N N 0 -5.33 -0.978 -1.007
8 C17 C C7 N N N 0 -4.637 -2.678 0.574
9 C1 C C9 N N N 0 4.766 0.492 -1.496
10 C21 C C8 N N N 0 -0.606 2.607 0.288
11 C2 C C10 N Y N 0 4.549 -0.688 -0.583
12 N5 N N2 N Y N 0 4.852 -2.564 0.576
13 C9 C C11 N Y N 0 0.934 -0.666 -0.081
14 C16 C C13 N N N 0 -5.908 -2.014 -0.021
15 N11 N N3 N N N 0 -1.451 0.062 -0.205
16 C12 C C12 N N N 0 -2.299 1.039 -0.134
17 N14 N N4 N N N 0 -3.949 -0.689 -0.578
18 C18 C C14 N N N 0 -3.659 -1.479 0.638
19 N19 N N5 N N N 0 -1.911 2.318 0.11
20 O22 O O1 N N N 0 -0.248 3.753 0.508
21 C23 C C15 N Y N 0 0.339 1.559 0.216
22 S24 S S1 N Y N 0 2.088 1.563 0.394
23 H1 H H1 N N N 0 6.346 -1.714 -0.663
24 H2 H H2 N N N 0 2.928 -2.658 1.481
25 H3 H H3 N N N 0 -4.315 1.034 0.567
26 H4 H H4 N N N 0 -4.138 1.314 -1.182
27 H5 H H5 N N N 0 -5.925 -0.066 -0.978
28 H6 H H6 N N N 0 -5.325 -1.39 -2.017
29 H7 H H7 N N N 0 -4.834 -3.076 1.569
30 H8 H H8 N N N 0 -4.258 -3.457 -0.088
31 H9 H H9 N N N 0 4.468 0.226 -2.51
32 H10 H H10 N N N 0 4.166 1.334 -1.15
33 H11 H H11 N N N 0 5.82 0.769 -1.488
34 H12 H H12 N N N 0 0.76 -1.716 -0.266
35 H14 H H14 N N N 0 -6.486 -1.521 0.761
36 H15 H H15 N N N 0 -6.516 -2.75 -0.547
37 H16 H H16 N N N 0 -3.847 -0.883 1.531
38 H17 H H17 N N N 0 -2.627 -1.83 0.626
39 H18 H H18 N N N 0 -2.575 3.025 0.156



O1S : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N5 C6 N C doub 1.31 N Y
2 N5 N3 N N sing 1.4 N Y
3 C6 C7 C C sing 1.41 N Y
4 N3 C2 N C sing 1.35 N Y
5 C9 C8 C C doub 1.34 N Y
6 C9 C10 C C sing 1.39 N Y
7 C7 C2 C C doub 1.37 N Y
8 C7 C8 C C sing 1.48 N N
9 N11 C10 N C sing 1.37 N N
10 N11 C12 N C doub 1.3 N N
11 C2 C1 C C sing 1.51 N N
12 C8 S24 C S sing 1.76 N Y
13 C13 C12 C C sing 1.51 N N
14 C13 N14 C N sing 1.47 N N
15 C10 C23 C C doub 1.39 N Y
16 C12 N19 C N sing 1.36 N N
17 C18 N14 C N sing 1.48 N N
18 C18 C17 C C sing 1.55 N N
19 C15 N14 C N sing 1.47 N N
20 C15 C16 C C sing 1.54 N N
21 C17 C16 C C sing 1.55 N N
22 C23 S24 C S sing 1.76 N Y
23 C23 C21 C C sing 1.41 N N
24 N19 C21 N C sing 1.35 N N
25 C21 O22 C O doub 1.22 N N
26 N3 H1 N H sing 0.97 N N
27 C6 H2 C H sing 1.08 N N
28 C13 H3 C H sing 1.09 N N
29 C13 H4 C H sing 1.09 N N
30 C15 H5 C H sing 1.09 N N
31 C15 H6 C H sing 1.09 N N
32 C17 H7 C H sing 1.09 N N
33 C17 H8 C H sing 1.09 N N
34 C1 H9 C H sing 1.09 N N
35 C1 H10 C H sing 1.09 N N
36 C1 H11 C H sing 1.09 N N
37 C9 H12 C H sing 1.08 N N
38 C16 H14 C H sing 1.09 N N
39 C16 H15 C H sing 1.09 N N
40 C18 H16 C H sing 1.09 N N
41 C18 H17 C H sing 1.09 N N
42 N19 H18 N H sing 0.97 N N



O1S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O1S 6p5m Open in New Window Bound ligand 2 1