Chemical Components in the PDB

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G1E : Summary

Code

G1E

One-letter code

X

Molecule name

(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

Formula

C15 H18 N6 O2 S

Formal charge

0

Molecular weight

346.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)N
Canonical SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cncc(N)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cnc3)N

IUPAC InChI

InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m1/s1

IUPAC InChI key

CTUFUQNJXFRTNL-LLVKDONJSA-N
G1E

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-21

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned



G1E : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N1 N N N 0 -5.153 0.533 -0.955
2 CA C C1 R N N 0 -4.339 -0.507 -0.31
3 C C C2 N N N 0 -2.903 -0.055 -0.247
4 O O O1 N N N 0 -2.633 1.123 -0.347
5 CB C C3 N N N 0 -4.86 -0.751 1.109
6 CAA C C4 N N N 0 0.775 3.415 -0.188
7 CAE C C5 N Y N 0 6.063 -0.291 0.51
8 CAF C C6 N Y N 0 4.007 0.46 1.23
9 CAG C C7 N Y N 0 4.103 -1.059 -0.637
10 CAH C C8 N N N 0 -7.085 -0.113 0.401
11 CAI C C9 N N N 0 -6.565 0.131 -1.017
12 CAQ C C10 N N N 0 1.674 2.207 -0.132
13 CAS C C11 N Y N 0 5.486 -1.056 -0.497
14 CAT C C12 N Y N 0 3.346 -0.276 0.243
15 CAU C C13 N Y N 0 -0.596 -0.545 -0.023
16 CAV C C14 N Y N 0 1.112 0.909 -0.043
17 CAW C C15 N Y N 0 1.876 -0.228 0.129
18 NAB N N2 N N N 0 6.286 -1.812 -1.358
19 NAK N N3 N Y N 0 5.319 0.428 1.328
20 NAL N N4 N Y N 0 -0.201 0.682 -0.119
21 NAM N N5 N N N 0 -6.272 -1.153 1.047
22 NAO N N6 N N N 0 -1.918 -0.961 -0.081
23 OAC O O2 N N N 0 2.88 2.345 -0.165
24 SAP S S1 N Y N 0 0.788 -1.612 0.183
25 H1 H H1 N N N 0 -5.049 1.418 -0.482
26 H3 H H3 N N N 0 -4.406 -1.43 -0.886
27 H4 H H4 N N N 0 -4.276 -1.543 1.579
28 H5 H H5 N N N 0 -4.768 0.165 1.692
29 H6 H H6 N N N 0 0.579 3.769 0.825
30 H7 H H7 N N N 0 1.263 4.205 -0.76
31 H8 H H8 N N N 0 -0.166 3.147 -0.667
32 H9 H H9 N N N 0 7.137 -0.288 0.626
33 H10 H H10 N N N 0 3.434 1.061 1.921
34 H11 H H11 N N N 0 3.625 -1.641 -1.413
35 H12 H H12 N N N 0 -7.019 0.81 0.977
36 H13 H H13 N N N 0 -8.124 -0.44 0.356
37 H14 H H14 N N N 0 -7.148 0.922 -1.487
38 H15 H H15 N N N 0 -6.657 -0.785 -1.601
39 H16 H H16 N N N 0 5.877 -2.344 -2.059
40 H17 H H17 N N N 0 7.25 -1.806 -1.255
41 H18 H H18 N N N 0 -6.375 -2.039 0.574
42 H20 H H20 N N N 0 -2.135 -1.903 -0.001



G1E : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAB CAS N C sing 1.4 N N
2 CAS CAG C C doub 1.39 N Y
3 CAS CAE C C sing 1.39 N Y
4 CAG CAT C C sing 1.4 N Y
5 CAE NAK C N doub 1.32 N Y
6 CAA CAQ C C sing 1.51 N N
7 CAT CAW C C sing 1.48 N N
8 CAT CAF C C doub 1.4 N Y
9 NAK CAF N C sing 1.32 N Y
10 CAW CAV C C doub 1.38 N Y
11 CAW SAP C S sing 1.76 N Y
12 CAQ CAV C C sing 1.42 N N
13 CAQ OAC C O doub 1.21 N N
14 CAV NAL C N sing 1.33 N Y
15 SAP CAU S C sing 1.76 N Y
16 NAL CAU N C doub 1.29 N Y
17 CAU NAO C N sing 1.39 N N
18 NAO C N C sing 1.35 N N
19 O C O C doub 1.21 N N
20 C CA C C sing 1.51 N N
21 CA N C N sing 1.47 N N
22 CA CB C C sing 1.53 N N
23 N CAI N C sing 1.47 N N
24 CAI CAH C C sing 1.53 N N
25 CB NAM C N sing 1.47 N N
26 NAM CAH N C sing 1.47 N N
27 N H1 N H sing 1.01 N N
28 CA H3 C H sing 1.09 N N
29 CB H4 C H sing 1.09 N N
30 CB H5 C H sing 1.09 N N
31 CAA H6 C H sing 1.09 N N
32 CAA H7 C H sing 1.09 N N
33 CAA H8 C H sing 1.09 N N
34 CAE H9 C H sing 1.08 N N
35 CAF H10 C H sing 1.08 N N
36 CAG H11 C H sing 1.08 N N
37 CAH H12 C H sing 1.09 N N
38 CAH H13 C H sing 1.09 N N
39 CAI H14 C H sing 1.09 N N
40 CAI H15 C H sing 1.09 N N
41 NAB H16 N H sing 0.97 N N
42 NAB H17 N H sing 0.97 N N
43 NAM H18 N H sing 1.01 N N
44 NAO H20 N H sing 0.97 N N



G1E : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
G1E 6ept Open in New Window Bound ligand 1 1